NPASS drugs

Drug Information

Drug ID:	NPD1636
Drug Name:
Molecular Formula:	C15H16ClN3O4S2
Canonical SMILES:	CC(C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)c1ccccc1
Standard InCHI:	InChI=1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21)
Standard InCHIKey:	PYVUMAGVCSQCBD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1636

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	485
0.1-0.2	5819
0.2-0.3	15053
0.3-0.4	6978
0.4-0.5	2229
0.5-0.6	313
0.6-0.7	12
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8511	NPC321053
Remote Similarity	0.6497	NPC252794
Remote Similarity	0.6282	NPC475915
Remote Similarity	0.6275	NPC125416
Remote Similarity	0.622	NPC313352
Remote Similarity	0.6211	NPC328590
Remote Similarity	0.6207	NPC291610
Remote Similarity	0.6149	NPC145754
Remote Similarity	0.6122	NPC328877
Remote Similarity	0.6074	NPC473417
Remote Similarity	0.6067	NPC302790
Remote Similarity	0.6067	NPC469897
Remote Similarity	0.6	NPC218710
Remote Similarity	0.5887	NPC315403
Remote Similarity	0.5852	NPC109787
Remote Similarity	0.5833	NPC476464
Remote Similarity	0.5814	NPC315348
Remote Similarity	0.5814	NPC32002
Remote Similarity	0.5793	NPC329430
Remote Similarity	0.5789	NPC434
Remote Similarity	0.5789	NPC79618
Remote Similarity	0.5786	NPC320656
Remote Similarity	0.5765	NPC325599
Remote Similarity	0.5723	NPC313449
Remote Similarity	0.5714	NPC476687
Remote Similarity	0.5714	NPC222029
Remote Similarity	0.5714	NPC476689
Remote Similarity	0.5714	NPC476685
Remote Similarity	0.5683	NPC276085
Remote Similarity	0.5673	NPC471123
Remote Similarity	0.5669	NPC314141
Remote Similarity	0.566	NPC313673
Remote Similarity	0.5657	NPC476454
Remote Similarity	0.5642	NPC473329
Remote Similarity	0.5625	NPC476440
Remote Similarity	0.5625	NPC192209
Remote Similarity	0.5625	NPC191444
Remote Similarity	0.56	NPC473429

Drug Structure

NPD1636 OpenBabel08211701082D 29 31 0 0 1 0 0 0 0 0999 V2000 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 24 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 25 1 0 0 0 0 19 29 1 0 0 0 0 20 24 2 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013887
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.03
ALogP	-1.2835
MLogP	2.01
XLogP	2.759
HDA	7
HBD	3
Rotatable Bonds	6
TPSA	135.12
RO5 Violation	0