NPASS drugs

Drug Information

Drug ID:	NPD1312
Drug Name:	Sulfoxone
Molecular Formula:	C14H16N2O6S3
Canonical SMILES:	OS(=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NCS(=O)O
Standard InCHI:	InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)
Standard InCHIKey:	NEDPPCHNEOMTJV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1312

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	432
0.1-0.2	10656
0.2-0.3	12732
0.3-0.4	5224
0.4-0.5	1643
0.5-0.6	183
0.6-0.7	15
0.7-0.8	5
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
Intermediate Similarity	0.7586	NPC328877
Intermediate Similarity	0.7523	NPC107135
Intermediate Similarity	0.7364	NPC315403
Intermediate Similarity	0.7339	NPC43655
Intermediate Similarity	0.7	NPC229477
Remote Similarity	0.6972	NPC134825
Remote Similarity	0.6765	NPC321053
Remote Similarity	0.6765	NPC328590
Remote Similarity	0.6667	NPC218710
Remote Similarity	0.6439	NPC31651
Remote Similarity	0.64	NPC313362
Remote Similarity	0.6379	NPC297532
Remote Similarity	0.6371	NPC474430
Remote Similarity	0.6242	NPC320863
Remote Similarity	0.6241	NPC473417
Remote Similarity	0.616	NPC291610
Remote Similarity	0.6119	NPC125416
Remote Similarity	0.6091	NPC301874
Remote Similarity	0.6019	NPC271732
Remote Similarity	0.6	NPC302790
Remote Similarity	0.5923	NPC434
Remote Similarity	0.5923	NPC79618
Remote Similarity	0.5899	NPC475915
Remote Similarity	0.5893	NPC35599
Remote Similarity	0.5875	NPC474791
Remote Similarity	0.5868	NPC191444
Remote Similarity	0.5868	NPC315715
Remote Similarity	0.5856	NPC66775
Remote Similarity	0.5827	NPC326792
Remote Similarity	0.5794	NPC317642
Remote Similarity	0.5789	NPC473429
Remote Similarity	0.5785	NPC176858
Remote Similarity	0.5776	NPC307456
Remote Similarity	0.5763	NPC169016
Remote Similarity	0.5752	NPC478040
Remote Similarity	0.5749	NPC314557
Remote Similarity	0.5738	NPC92689
Remote Similarity	0.5725	NPC313449
Remote Similarity	0.5694	NPC252794
Remote Similarity	0.5682	NPC20322
Remote Similarity	0.5678	NPC15839
Remote Similarity	0.5655	NPC145754
Remote Similarity	0.5645	NPC108800
Remote Similarity	0.5625	NPC75496
Remote Similarity	0.5617	NPC469897
Remote Similarity	0.56	NPC476483

Drug Structure

NPD1312 OpenBabel08211700192D 29 30 0 0 0 0 0 0 0 0999 V2000 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 0.0000 1.0000 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 -0.0000 4.0000 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 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 S 0 0 3 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 -0.8660 4.5000 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 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 12 2 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 25 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 17 28 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 29 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001192
DrugBank	DB01145
ChEMBL	CHEMBL1570
IUPHAR/BPS
PharmaGKB	PA164776911
KEGG Drug
PubChem CID	5351
ChEBI	135651
CAS Number	144-76-3

Drug Properties

Molecular Weight	404.02
ALogP	-2.53
MLogP	1.79
XLogP	-2.679
HDA	8
HBD	4
Rotatable Bonds	10
TPSA	179.6
RO5 Violation	0