NPASS drugs

Drug Information

Drug ID:	NPD1311
Drug Name:	Sulfoxone Sodium
Molecular Formula:	C14H16N2O6S3.2Na
Canonical SMILES:	[O-]S(=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NCS(=O)[O-].[Na+].[Na+]
Standard InCHI:	InChI=1S/C14H16N2O6S3.2Na/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);;/q;2*+1/p-2
Standard InCHIKey:	AZBNFLZFSZDPQF-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1311

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	858
0.1-0.2	11105
0.2-0.3	12436
0.3-0.4	4781
0.4-0.5	1496
0.5-0.6	189
0.6-0.7	19
0.7-0.8	6
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	0.7788	NPC328877
Intermediate Similarity	0.757	NPC315403
Intermediate Similarity	0.7547	NPC43655
Intermediate Similarity	0.7407	NPC107135
Intermediate Similarity	0.7196	NPC229477
Intermediate Similarity	0.717	NPC134825
Remote Similarity	0.6917	NPC321053
Remote Similarity	0.6693	NPC218710
Remote Similarity	0.6667	NPC328590
Remote Similarity	0.6557	NPC313362
Remote Similarity	0.6549	NPC297532
Remote Similarity	0.6462	NPC31651
Remote Similarity	0.6262	NPC301874
Remote Similarity	0.626	NPC474430
Remote Similarity	0.6259	NPC473417
Remote Similarity	0.6259	NPC320863
Remote Similarity	0.619	NPC271732
Remote Similarity	0.6179	NPC291610
Remote Similarity	0.6142	NPC302790
Remote Similarity	0.6136	NPC125416
Remote Similarity	0.6063	NPC79618
Remote Similarity	0.6063	NPC434
Remote Similarity	0.6055	NPC35599
Remote Similarity	0.6019	NPC66775
Remote Similarity	0.6017	NPC191444
Remote Similarity	0.5987	NPC474791
Remote Similarity	0.5968	NPC326792
Remote Similarity	0.5935	NPC317642
Remote Similarity	0.5932	NPC176858
Remote Similarity	0.5912	NPC475915
Remote Similarity	0.5879	NPC315715
Remote Similarity	0.58	NPC473429
Remote Similarity	0.5789	NPC307456
Remote Similarity	0.5785	NPC108800
Remote Similarity	0.5776	NPC169016
Remote Similarity	0.576	NPC75496
Remote Similarity	0.5758	NPC314557
Remote Similarity	0.575	NPC92689
Remote Similarity	0.5735	NPC313449
Remote Similarity	0.5705	NPC148592
Remote Similarity	0.5704	NPC252794
Remote Similarity	0.5704	NPC273714
Remote Similarity	0.5694	NPC287895
Remote Similarity	0.5692	NPC20322
Remote Similarity	0.569	NPC15839
Remote Similarity	0.5672	NPC314141
Remote Similarity	0.5672	NPC296163
Remote Similarity	0.5672	NPC187036
Remote Similarity	0.5664	NPC145754
Remote Similarity	0.563	NPC262295
Remote Similarity	0.5625	NPC469897
Remote Similarity	0.5619	NPC22627

Drug Structure

NPD1311 OpenBabel08211700192D 29 28 0 0 0 0 0 0 0 0999 V2000 7.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.0981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.2679 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -1.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0000 -4.1340 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.5000 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 -0.9181 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.0981 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 5.6340 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8660 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 28 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 18 23 2 0 0 0 0 19 24 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 CHG 4 17 -1 19 -1 26 1 27 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	402.00
ALogP	-3.8856
MLogP	1.79
XLogP	-2.679
HDA	8
HBD	2
Rotatable Bonds	10
TPSA	185.26
RO5 Violation	0