NPASS drugs

Drug Information

Drug ID:	NPD2112
Drug Name:	Sutezolid
Molecular Formula:	C16H20FN3O3S
Canonical SMILES:	CC(=NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCSCC1)O
Standard InCHI:	InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
Standard InCHIKey:	FNDDDNOJWPQCBZ-ZDUSSCGKSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2112

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	83
0.1-0.2	2379
0.2-0.3	15224
0.3-0.4	8900
0.4-0.5	3272
0.5-0.6	1009
0.6-0.7	23
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.637	NPC328683
Remote Similarity	0.637	NPC283130
Remote Similarity	0.6346	NPC470301
Remote Similarity	0.62	NPC476950
Remote Similarity	0.6188	NPC477556
Remote Similarity	0.6154	NPC328270
Remote Similarity	0.6148	NPC291610
Remote Similarity	0.6139	NPC22082
Remote Similarity	0.6139	NPC186284
Remote Similarity	0.6087	NPC470824
Remote Similarity	0.6074	NPC321617
Remote Similarity	0.6074	NPC326792
Remote Similarity	0.6069	NPC31651
Remote Similarity	0.6054	NPC316582
Remote Similarity	0.6051	NPC287358
Remote Similarity	0.6049	NPC324445
Remote Similarity	0.6048	NPC307456
Remote Similarity	0.6048	NPC315257
Remote Similarity	0.6043	NPC20322
Remote Similarity	0.6013	NPC187231
Remote Similarity	0.6	NPC472101
Remote Similarity	0.6	NPC75496
Remote Similarity	0.6	NPC472120
Remote Similarity	0.5985	NPC474430
Remote Similarity	0.5952	NPC15839
Remote Similarity	0.5938	NPC468984
Remote Similarity	0.5918	NPC228515
Remote Similarity	0.5917	NPC104345
Remote Similarity	0.5909	NPC473417
Remote Similarity	0.5906	NPC314192
Remote Similarity	0.5874	NPC475013
Remote Similarity	0.5864	NPC478040
Remote Similarity	0.586	NPC313352
Remote Similarity	0.5854	NPC472100
Remote Similarity	0.5852	NPC285622
Remote Similarity	0.5849	NPC122553
Remote Similarity	0.5848	NPC472102
Remote Similarity	0.5848	NPC309531
Remote Similarity	0.5838	NPC472106
Remote Similarity	0.5824	NPC113946
Remote Similarity	0.5818	NPC283783
Remote Similarity	0.5818	NPC212799
Remote Similarity	0.5814	NPC472117
Remote Similarity	0.5813	NPC469560
Remote Similarity	0.5808	NPC243756
Remote Similarity	0.5808	NPC154602
Remote Similarity	0.5803	NPC314930
Remote Similarity	0.5803	NPC214827
Remote Similarity	0.5793	NPC476048
Remote Similarity	0.5779	NPC478079
Remote Similarity	0.5776	NPC130251
Remote Similarity	0.5775	NPC164802
Remote Similarity	0.5769	NPC470003
Remote Similarity	0.5758	NPC105717
Remote Similarity	0.5756	NPC68650
Remote Similarity	0.5754	NPC14325
Remote Similarity	0.5754	NPC28848
Remote Similarity	0.5749	NPC473329
Remote Similarity	0.5746	NPC476483
Remote Similarity	0.5742	NPC150863
Remote Similarity	0.5741	NPC104483
Remote Similarity	0.5732	NPC314186
Remote Similarity	0.5725	NPC297532
Remote Similarity	0.5723	NPC13470
Remote Similarity	0.5714	NPC472114
Remote Similarity	0.5714	NPC472115
Remote Similarity	0.5714	NPC475024
Remote Similarity	0.5714	NPC328877
Remote Similarity	0.5707	NPC313421
Remote Similarity	0.5705	NPC300315
Remote Similarity	0.5705	NPC226662
Remote Similarity	0.5699	NPC182507
Remote Similarity	0.5687	NPC471123
Remote Similarity	0.5685	NPC296163
Remote Similarity	0.5679	NPC243162
Remote Similarity	0.5679	NPC315051
Remote Similarity	0.5674	NPC313810
Remote Similarity	0.5673	NPC29285
Remote Similarity	0.5671	NPC471680
Remote Similarity	0.5671	NPC322878
Remote Similarity	0.5668	NPC129909
Remote Similarity	0.5665	NPC143457
Remote Similarity	0.5663	NPC470440
Remote Similarity	0.5661	NPC294693
Remote Similarity	0.5658	NPC252878
Remote Similarity	0.5639	NPC78154
Remote Similarity	0.5638	NPC192209
Remote Similarity	0.5636	NPC472103
Remote Similarity	0.5636	NPC470822
Remote Similarity	0.5633	NPC207428
Remote Similarity	0.5632	NPC85651
Remote Similarity	0.5629	NPC302169
Remote Similarity	0.5622	NPC311858
Remote Similarity	0.5621	NPC46427
Remote Similarity	0.5621	NPC314223
Remote Similarity	0.5621	NPC286551
Remote Similarity	0.5618	NPC355
Remote Similarity	0.5617	NPC65408
Remote Similarity	0.5613	NPC250476
Remote Similarity	0.5611	NPC134586
Remote Similarity	0.5611	NPC129624
Remote Similarity	0.561	NPC238499
Remote Similarity	0.5608	NPC218710
Remote Similarity	0.5607	NPC471122
Remote Similarity	0.5605	NPC472245
Remote Similarity	0.5605	NPC314431
Remote Similarity	0.5605	NPC280807
Remote Similarity	0.56	NPC264580

Drug Structure

NPD2112 OpenBabel08211701392D 25 27 0 0 1 0 0 0 0 0999 V2000 2.3025 2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 1.8841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -2.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 3.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -3.3364 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 4.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 24 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 18 2 3 0 0 0 11 21 1 0 0 0 0 12 20 1 0 0 0 0 13 9 1 6 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013406
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	353.12
ALogP	0.7228
MLogP	2.34
XLogP	2.419
HDA	6
HBD	1
Rotatable Bonds	7
TPSA	90.67
RO5 Violation	0