Molecule Details

NJA-MAN-b8640440-44 View Submission
O=C(CSc1ccccn1)C(CO)C1CCS(=O)(=O)C1
Molecular Properties
SMILES:
O=C(CSc1ccccn1)C(CO)C1CCS(=O)(=O)C1
MW: 315.06
Fraction sp3: 0.54
HBA: 6
HBD: 1
Rotatable Bonds: 6
TPSA: 84.33
cLogP: 0.79
Covalent Warhead: ✗
Covalent Fragment: ✗

Ketones

aliphatic ketone not ring and not di-carbonyl

Ketone

O=C(CSc1ccccn1)C(O)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-43
0.667

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COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.647

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CNS(=O)(=O)C(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-49
0.639

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O=C(CSc1ccccn1)C(C1CCS(=O)(=O)C1)n1cccn1

NJA-MAN-00c90aa2-16
0.611

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O=C(CSc1ccccn1)C(C1CCS(=O)(=O)C1)n1ncccc1=O

NJA-MAN-00c90aa2-51
0.557

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CC(C)(CO)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-33
0.494

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NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-41
0.486

View
O=C(CSc1ccccn1)N(OCCO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-13
0.481

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1nccn1

NJA-MAN-00c90aa2-32
0.481

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O=C(CSc1ccccn1)N(CCCO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-11
0.475

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CC(C)(O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-12
0.474

View
O=C(CSc1ccccn1)N(C1CCOC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-14
0.469

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O=C(CSc1ccccn1)N(c1nccs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-25
0.463

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(CO)CC1

NJA-MAN-b8640440-21
0.463

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O=C(CSc1ccccn1)N(C1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-5
0.462

View
O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1

NJA-MAN-b8640440-6
0.462

View
O=C(CSc1ccccn1)N(C1CCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-6
0.462

View
CS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-36
0.462

View
O=C(CSc1ccccn1)N(c1ncccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-68
0.462

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CNN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-42
0.462

View
O=C(CSc1ccccn1)N(c1cc[nH]n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-12
0.458

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COC(C)(C)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-35
0.457

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CC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)COC1

NJA-MAN-b8640440-19
0.457

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O=C(CSc1ccccn1)N(C1CC(O)C1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-15
0.456

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NS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-37
0.456

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O=C(CSc1ccccn1)N(c1nncs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-37
0.452

View
O=C(CSc1ccccn1)N(CC1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-18
0.451

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CN(N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1)S(C)(=O)=O

NJA-MAN-b8640440-50
0.451

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O=C(CSc1ccccn1)N(C1CCCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-4
0.450

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NC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-9
0.450

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CCC1

NJA-MAN-b8640440-16
0.450

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCO1

NJA-MAN-b8640440-47
0.450

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O=C(CSc1ccccn1)N(c1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-44
0.450

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCN1

NJA-MAN-b8640440-48
0.450

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CN(C)C(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-26
0.450

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O=C(CSc1ccccn1)N(CC1CCO1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-20
0.446

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O=C(CSc1ccccn1)N(c1cocn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-17
0.446

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CNC(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-7
0.444

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CC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-8
0.444

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NC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-10
0.444

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CC(C)(O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-34
0.444

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CS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-39
0.444

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccc1

NJA-MAN-00c90aa2-3
0.444

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COCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-45
0.444

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccn1

NJA-MAN-00c90aa2-15
0.444

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1ccnc1

NJA-MAN-00c90aa2-10
0.440

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O=C(CSc1ccccn1)N(c1ccc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-2
0.440

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O=C(CSc1ccccn1)N(c1ccco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-5
0.440

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O=C(CSc1ccccn1)N(c1ncc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-11
0.440

View
O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)COC1

NJA-MAN-b8640440-29
0.439

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CN(C(N)=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-32
0.439

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NS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-51
0.439

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnnc1

NJA-MAN-00c90aa2-30
0.439

View
O=C(CSc1ccccn1)N(c1ncns1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-39
0.435

View
CNS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-52
0.435

View
O=C(CSc1ccccn1)N(c1cn[nH]n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-31
0.435

View
O=C(CSc1ccccn1)N(c1cnsn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-40
0.435

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O=C(CSc1ccccn1)N(c1ccncn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-67
0.435

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O=C(CSc1ccccn1)N(c1cc[nH]c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-1
0.435

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NS(=O)(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-40
0.434

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CNC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-25
0.434

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CCC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-27
0.434

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O=C(CSc1ccccn1)N(c1ccncc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-45
0.434

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CC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-24
0.434

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CNS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-38
0.434

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O=C(CSc1ccccn1)N(CC1(O)CC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-17
0.434

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COC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)CC1

NJA-MAN-b8640440-23
0.434

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NC(=O)CCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-28
0.434

View
O=C(CSc1ccccn1)N(c1ncncn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-72
0.434

View
O=C(CSc1ccccn1)N(c1cc[nH]c(=O)n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-61
0.432

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O=C(CSc1ccccn1)N(c1ncc[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-65
0.432

View
O=C(CSc1ccccn1)N(c1nnn[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-41
0.430

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccnc1=O

NJA-MAN-00c90aa2-60
0.430

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O=C(CSc1ccccn1)N(c1ncno1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-35
0.429

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O=C(CSc1ccccn1)N(c1ccns1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-28
0.429

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O=C(CSc1ccccn1)N(c1cncnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-66
0.429

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CNC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-31
0.429

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NC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-30
0.429

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O=C(CSc1ccccn1)N(c1ncco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-19
0.429

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CN(C)S(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-53
0.424

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O=C(CSc1ccccn1)N(c1ccoc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-4
0.424

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O=C(CSc1ccccn1)N(c1cccs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-7
0.424

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O=C(CSc1ccccn1)N(c1ccon1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-20
0.424

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O=C(CSc1ccccn1)N(c1cccnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-43
0.424

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O=C(CSc1ccccn1)N(c1ccnnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-70
0.424

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O=C(CSc1ccccn1)N(c1ccn[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-14
0.424

View
O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnnn1

NJA-MAN-00c90aa2-42
0.424

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCCO1

NJA-MAN-b8640440-22
0.424

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O=C(CSc1ccccn1)N(c1ccno1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-22
0.424

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O=C(CSc1ccccn1)N(c1ncon1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-34
0.424

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O=C(CSc1ccccn1)N(c1ncsn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-38
0.424

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O=C(CSc1ccccn1)N(c1cccnn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-71
0.424

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O=C(CSc1ccccn1)N(c1ccc[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-48
0.420

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnccc1=O

NJA-MAN-00c90aa2-55
0.420

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O=C(CSc1ccccn1)N(c1ccsc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-6
0.419

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O=C(CSc1ccccn1)N(c1cscn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-23
0.419

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O=C(CSc1ccccn1)N(c1cnccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-69
0.419

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O=C(CSc1ccccn1)N(c1c[nH]cn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-8
0.419

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O=C(CSc1ccccn1)N(c1cn[nH]c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-13
0.419

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O=C(CSc1ccccn1)N(c1cnco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-18
0.419

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Discussion:

Contributor: Njabulo Gumede, Mangosuthu University of Technology - Thu, 18 Jun 2020 22:43:21 +0000