Molecule Details

JON-UIO-d041ac75-6 View Submission
Nc1cc2cccc(C(=O)Sc3cncc(F)c3)c2c(O)n1
Molecular Properties
SMILES:
Nc1cc2cccc(C(=O)Sc3cncc(F)c3)c2c(O)n1
MW: 315.05
Fraction sp3: 0.0
HBA: 6
HBD: 2
Rotatable Bonds: 2
TPSA: 89.1
cLogP: 2.99
Covalent Warhead: ✗
Covalent Fragment: ✗

aryl_thiocarbonyl

thioester

thioester

Thiocarboxylic acids and their derivatives

aniline

reactive_carbonyls

Nc1cc2cccc(C(=O)Sc3cncc(Br)c3)c2c(N)n1

JON-UIO-d041ac75-7
0.494

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O=C(Sc1cncc(F)c1)c1ccccc1

JON-UIO-d041ac75-2
0.411

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NC(=O)Oc1c(Br)cccc1C(=O)Sc1cncc(Br)c1

JON-UIO-d041ac75-10
0.286

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O=C(Oc1cncc(F)c1)c1cccc(OBr)c1

JON-UIO-56032f80-4
0.247

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O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.244

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O=C(Oc1cncc(F)c1)c1cccc2[nH]ccc12

JON-UIO-56032f80-3
0.242

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NNc1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-d041ac75-5
0.242

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NC(N)c1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-56032f80-5
0.228

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NC(N)(O)c1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-d041ac75-9
0.226

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Cc1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-56032f80-2
0.225

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O=C(Cc1cncc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-35
0.223

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O=C(c1cccc2cccnc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

UNK-UNK-2ede4078-24
0.221

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Cc1ccc2cccc(C(=O)N3CCN(c4cccc(O)c4)CC3)c2n1

UNK-UNK-2ede4078-99
0.220

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CC(=O)c1ccc(N2CCN(C(=O)c3cccc4cccnc34)CC2)c(F)c1

UNK-UNK-2ede4078-74
0.217

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O=C(c1cccc2[nH]ccc12)C(F)(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-1
0.214

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Nc1c(F)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-25071d63-4
0.202

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O=C(NCC(c1cccc(O)c1)N1CCCC1)c1cncnc1

MAR-TRE-799db12b-48
0.200

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NC(=O)c1ccc2[nH]ccc2c1C(=O)Oc1cncc(F)c1

JON-UIO-56032f80-7
0.200

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1

GIA-UNK-3883fa4f-1
0.200

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O=C(NCc1nc(-c2cccc(O)c2)no1)c1cncnc1

MAR-TRE-8190bb11-83
0.196

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Nc1cccc(C(=O)Oc2cncc(Cl)c2)c1Cl

JON-UIO-25071d63-6
0.196

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-2
0.194

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Cc1cc(F)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MAT-POS-29385cc1-4
0.194

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1F

JON-UIO-e1edb2d8-1
0.194

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O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-3
0.193

View
C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-5
0.193

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C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-5
0.193

View
O=C(Oc1cncc(F)c1)N(CCc1cccc(F)c1)c1cc(F)cc2c1CCOC2

ROB-UNI-7f6c0db7-1
0.192

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O=C(Oc1cncc(F)c1)c1cncc(P)c1

JON-UIO-56032f80-8
0.191

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Nc1cncc(OC(=O)c2cccc(N)c2)c1

JON-UIO-56032f80-1
0.191

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O=C1Nc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)O1

VLA-UNK-f49ebb87-1
0.191

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(F)cc21

RAL-THA-05e671eb-4
0.191

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(F)cc21

ADA-UCB-dc2b944c-7
0.191

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)ccc21

RAL-THA-05e671eb-13
0.191

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O=C(c1cncc2ccccc12)N1CCN(c2cc(Cl)cc(Cl)c2)C(=O)C1

MIC-UNK-b9827f26-2
0.189

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C#CC(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-1
0.189

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C#CC(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-1
0.189

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)cc(Cl)c12

EDJ-MED-c5ca5386-1
0.188

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O=C(Nc1cncc2cccc(O)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-2
0.188

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21

MAT-POS-acfe5bae-6
0.188

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21

ALP-POS-f1807566-1
0.188

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O=C(Nc1cncc2cccc(F)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-5
0.188

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O=C(Nc1cncc2ccccc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-4
0.187

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)cc(F)c12

MIC-UNK-7574fcc6-1
0.186

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O=C(NC1CCCOC1c1cncc(F)c1)c1cncnc1

MAR-TRE-e82e6c98-53
0.186

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O=C(c1cccc2[nH]ccc12)C(c1cncc(Cl)c1)C(F)(F)F

JOH-UNI-7a6e29a5-5
0.186

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Cc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-5
0.186

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O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1

MAR-UCB-f313ec4d-6
0.186

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O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.184

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O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-6
0.184

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O=C(c1cncc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)C(=O)C1

MIC-UNK-b9827f26-1
0.183

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O=C(c1cncc2ccccc12)N1CCOc2ccc(Cl)cc2C1

VLA-UNK-58704097-1
0.183

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Cc1c(O)cccc1C(=O)Oc1cncc(Cl)c1

GIA-UNK-3883fa4f-2
0.183

View
O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.183

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N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1

JON-UIO-56032f80-6
0.183

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O=C(Cn1ccc2ccc(F)cc21)Nc1cncc(Cl)c1Cl

BAR-COM-0f94fc3d-15
0.183

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(C(F)F)c12

MIC-UNK-51049f1a-5
0.183

View
O=C(Nc1cncc2cc(F)cc(Cl)c12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-f9b78f78-6
0.183

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O=C(Oc1cncc(Cl)c1)c1cccc2c[nH]cc12

JON-UIO-314afe9d-1
0.182

View
O=C(NCC(Cc1cccc(O)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-47
0.182

View
O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.182

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-4
0.181

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(F)c12

MIC-UNK-67d4a29a-2
0.181

View
O=C(c1cncc2ccccc12)C(F)(F)CC1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-3
0.180

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O=C(Nc1cncc2cc(F)cc(F)c12)C1CCOc2ccc(Cl)cc21

MIC-UNK-7574fcc6-2
0.180

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O=C(Oc1cncc(Cl)c1)c1cccc2occc12

NAU-LAT-356bd3c2-5
0.180

View
CN(C(=O)Cc1cc(F)cc(F)c1)c1cncc2ccccc12

ALF-EVA-a24cc7ce-7
0.180

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O=C(c1cccc2[nH]ccc12)C(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-2
0.180

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CNC(=O)c1ccc2cncc(N)c2c1

EDJ-MED-39aed21e-1
0.180

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O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-52
0.179

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Nc1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-2
0.179

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NC(=O)c1cccc(C(=O)Oc2cncc(Cl)c2)c1N

JON-UIO-314afe9d-2
0.179

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O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(F)cc21

ALP-POS-c86619f0-1
0.179

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C[C@H](NC(=O)C(F)F)c1cccc(F)c1

JON-UIO-066ce08b-14
0.179

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O=C(CCl)N1Cc2ccccc2C(c2ccc(F)cc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-8
0.179

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O=C(CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O)NC1COC1

EDJ-MED-75baa495-1
0.178

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-2
0.178

View
Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-6
0.178

View
O=C(Oc1cnnc(Cl)c1)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-2
0.178

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-4
0.178

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O=C(c1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-12
0.178

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(CC(F)(F)F)c12

JOH-UNI-ee5ed7c8-13
0.178

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(CC(F)(F)F)c12

JOH-UNI-3fc3434e-13
0.178

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CPc1c(Cl)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-9
0.177

View
O=C(Oc1cncc(Cl)c1)c1cccc(Br)c1P

JON-UIO-25071d63-2
0.177

View
Cn1ccn(C(Cc2cccc(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-10
0.177

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

RAL-THA-05e671eb-11
0.177

View
N#C/C=C/C(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-2
0.177

View
O=C(/C=C/C(F)(F)F)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-56cf811e-5
0.177

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

ALP-UNI-3735e77e-3
0.177

View
CC1(C)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-2e8b2191-2
0.177

View
O=C(c1cncc2ccccc12)N1CCN(c2cc(Cl)ccc2Cl)C(=O)C1

MIC-UNK-b9827f26-3
0.177

View
CC1(C)C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ADA-UCB-dc2b944c-16
0.177

View
N#C/C=C/C(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-2
0.177

View
NC(=O)c1nc(O)c2ccc(F)n2n1

MAN-SYN-45e45961-5
0.176

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CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-64942dd0-3
0.176

View
COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(F)c1

MAR-TRE-799db12b-75
0.176

View
O=C(Nc1cccc2cnccc12)c1ccc(Cl)cc1F

UNK-UNK-2ede4078-23
0.176

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

MIC-UNK-50cce87d-1
0.176

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

RUB-POS-1325a9ea-2
0.176

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Discussion:

Contributor: Jonas Verhellen, UiO - Wed, 19 Aug 2020 21:23:19 +0000