Molecule Details

NIM-UNI-13494739-3 View Submission
COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)cc1OC
Molecular Properties
SMILES:
COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)cc1OC
MW: 388.11
Fraction sp3: 0.32
HBA: 7
HBD: 0
Rotatable Bonds: 6
TPSA: 77.43
cLogP: 3.01
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z19628296

Carboxylic acid esters

aliphatic ester, not lactones

Ester

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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COc1cc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)ccc1OC(F)F

NIM-UNI-13494739-1
0.797

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COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC

MAT-POS-916a2c5a-1
0.770

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COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccccc2O)cc1OC

MAR-LAB-ff9967db-37
0.750

View
C#CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-5
0.658

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C=CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-7
0.658

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C=C(C#N)C(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-4
0.627

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COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F

TAT-ENA-80bfd3e5-9
0.616

View
COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F

NIM-UNI-13494739-4
0.616

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)/C(C#N)=C\C2CC2)cc1OC

JOH-MR_-42fa5481-6
0.571

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COc1ccc(C2CC(c3cncs3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-10
0.565

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COc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)F)cc1OC

JOH-MR_-42fa5481-2
0.561

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C=CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-1
0.541

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COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC

MED-COV-4280ac29-30
0.518

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COc1ccc(C2CC(c3ccsc3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-3
0.500

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COc1ccc(C2CC(c3ccco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-9
0.483

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COc1ccc(C2CC(c3cnco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-11
0.478

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COc1ccc(C2CC(c3cnc[nH]3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-12
0.462

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COc1ccc(C2CN=C(c3cccs3)N2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-14
0.461

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COc1ccc(C2CC(c3cncn3C)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-13
0.457

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COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1COc1cccc([N+](=O)[O-])c1

MAR-LAB-ff9967db-36
0.454

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CN(C)c1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-4
0.448

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COc1cc(C2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCl)ccc1O

MAR-LAB-efb042c5-3
0.419

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O=C(CCl)N1N=C(c2cccs2)CC1c1cccs1

NIM-UNI-13494739-9
0.415

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O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1

NIM-UNI-13494739-10
0.398

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COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-12
0.383

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COc1ccc(C2CC(C(F)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-4
0.374

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COc1ccc(C2CC(C(Cl)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-6
0.370

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COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.366

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COc1ccc(-c2nc(-c3cccs3)cn2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-8
0.316

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COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-8
0.305

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COc1ccccc1C1=NN(C(=O)CCC(=O)O)C(c2cccc(Cl)c2)C1

UNK-UNK-2ede4078-58
0.305

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COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)c2ccccc12

UNK-UNK-2ede4078-84
0.282

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COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

TAT-ENA-80bfd3e5-17
0.282

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COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-7
0.282

View
O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1

NIM-UNI-13494739-6
0.281

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Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-1
0.274

View
O=C(CCl)N1N=C(c2cccc(F)c2)CC1c1cccs1

UNK-UNK-2ede4078-67
0.273

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CC(=O)N1N=C(c2cccc(O)c2)CC1c1cccs1

UNK-UNK-2ede4078-68
0.271

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COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(O)c(O)cc32)cc1OC

MAR-TRE-e86a56b5-1
0.268

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O=C(CCl)N1N=C(c2ccco2)CC1c1cccc(Cl)c1

NIM-UNI-13494739-5
0.267

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COc1ccc(C2CC2C(F)c2ccccn2)cc1OC

JON-UNI-93996c9d-11
0.263

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COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.255

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COc1ccc(CC(=O)Oc2csc(CCl)n2)cc1OC

MAR-TRE-36bf7dba-44
0.255

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COc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1

NIM-UNI-13494739-11
0.255

View
CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccccc3OC)C2)c1=O

MAT-POS-b5746674-93
0.254

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O=C(CCl)N1N=C(c2cc3ccccc3o2)CC1c1ccco1

TAT-ENA-80bfd3e5-15
0.252

View
Clc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1

JAR-KUA-8c13982c-11
0.250

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COc1ccc(CCn2c(=O)c3ncccc3n(CC(N)=O)c2=O)cc1OC

MAR-TRE-4b834d9a-98
0.248

View
COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC

MAR-TRE-4b834d9a-58
0.246

View
COc1ccc([C@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC

MAR-TRE-e86a56b5-7
0.245

View
COc1cc2c(cc1OC)C(c1cccs1)N(S(N)(=O)=O)CC2

JAR-KUA-8c13982c-19
0.245

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O=C(CCl)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1

TAT-ENA-80bfd3e5-5
0.243

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1OC

MAK-UNK-7c9d1431-19
0.242

View
COc1ccc(CCNC(=O)CN2C(=O)CSc3ncccc32)cc1OC

MAR-TRE-4b834d9a-68
0.241

View
CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c1

TAT-ENA-80bfd3e5-45
0.241

View
CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c1

MAT-POS-fa06b69f-7
0.241

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-4d77710c-25
0.238

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

MAT-POS-ea426761-45
0.238

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-5e7d1b3e-25
0.238

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COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCl)CC2

MAR-TRE-6a44bbf2-99
0.238

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CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(F)cc1

MAT-POS-b5746674-79
0.237

View
COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC

MAR-TRE-2fd8122f-74
0.237

View
CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1ccccc1

MAT-POS-b5746674-92
0.235

View
COc1cc(Cl)cc2c1ccn2/C=C1/N=C(c2cccs2)OC1=O

DAR-DIA-8b715a25-6
0.234

View
COc1ccc(C[C@@](C)(NC(N)=O)C(=O)O)cc1OC

MAR-TRE-e86a56b5-91
0.233

View
COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.232

View
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1cccs1

MAT-POS-b5746674-89
0.230

View
Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1

NIM-UNI-13494739-2
0.230

View
Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1

UNK-UNK-2ede4078-77
0.230

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COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-4
0.229

View
O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.225

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CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-10
0.224

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COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

MAR-TRE-6a44bbf2-82
0.222

View
COc1ccc(CCNCc2cccn2-c2nnc(N3CCC(C)CC3)s2)cc1OC

MAT-POS-b5746674-4
0.222

View
COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)NC(C)(C)C)c2=O)cc1OC

MAR-TRE-d0525fbf-24
0.222

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COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.221

View
COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.219

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O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1cccc(F)c1

KRI-MAR-d2e3ef86-25
0.219

View
O=C(CCl)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1

NIM-UNI-13494739-12
0.218

View
COc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1OC

UNK-UNK-2ede4078-94
0.217

View
COc1ccc2c(c1)C1CC2C(c2ccccc2)N1C(=O)CCl

MAK-UNK-bae89c02-1
0.217

View
O=C(O)c1ccc(CNCc2c[nH]nc2-c2cccs2)cc1

RED-RED-10c9212c-12
0.216

View
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1

TAT-ENA-80bfd3e5-47
0.214

View
COc1cc2nnn(CC(=O)NC(CC(N)=O)c3cccn3C)c2cc1OC

ALP-POS-182116e9-3
0.214

View
COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)cc1OC

MAR-TRE-3159af1a-88
0.214

View
COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC

MAR-TRE-3e4e6814-24
0.213

View
COc1cc2nnn(CC(=O)NCc3ccn(C)c3)c2cc1OC

ALP-POS-182116e9-1
0.213

View
O=C(CCl)N1CC2CC1CN2Cc1nc(-c2cccs2)no1

MAK-UNK-5d2caa6f-7
0.213

View
COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.213

View
CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1

MAR-TRE-14ce9fd6-83
0.213

View
O=C(CCl)N1CCC(S(=O)(=O)c2cccs2)CC1

MAK-UNK-987948f6-15
0.213

View
COc1cc(C2C(F)CN(C(=O)c3ccccn3)N=S2N)ccc1SC

JON-UNI-93996c9d-9
0.212

View
COc1cc(Cl)cc2c1nnn2/C=C1/N=C(c2cccs2)OC1=O

DAR-DIA-8b715a25-2
0.212

View
COc1ccc(CCC(=O)Nc2ccc(-n3cc(Br)cn3)nc2)cc1OC

MAR-TRE-74c6519b-67
0.212

View
COc1ccc(CCC(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)cc1OC

MAR-TRE-74c6519b-82
0.212

View
COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1OC

MAR-TRE-74c6519b-45
0.212

View
COc1ccc(CNCCc2cn3ccsc3n2)cc1OC(F)F

WIL-UNI-d4749f31-44
0.211

View
Nc1ccnc(N2CCC3(CC2)CN(C(=O)Cc2cccs2)CCO3)n1

MAR-TRE-dab8f6ea-4
0.211

View
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1ccc2c(c1)OCO2

MAT-POS-b5746674-88
0.210

View
COc1ccccc1OCCNC(=O)C1CC(=O)Nc2ccccc21

MAT-POS-35d3f55a-1
0.209

View

Discussion:

Contributor: Nimesh Mistry, University of Leeds - Tue, 12 May 2020 21:03:08 +0000