NPASS drugs

Drug Information

Drug ID:	NPD2767
Drug Name:	Sulconazole Nitrate
Molecular Formula:	C18H15Cl3N2S.HNO3
Canonical SMILES:	Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)Cn1cncc1.ON(=O)=O
Standard InCHI:	InChI=1S/C18H15Cl3N2S.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)
Standard InCHIKey:	CRKGMGQUHDNAPB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2767

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	1006
0.1-0.2	11069
0.2-0.3	13175
0.3-0.4	3935
0.4-0.5	1481
0.5-0.6	213
0.6-0.7	11
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	0.6393	NPC317054
Remote Similarity	0.6364	NPC471609
Remote Similarity	0.6358	NPC282531
Remote Similarity	0.6292	NPC477591
Remote Similarity	0.6286	NPC469975
Remote Similarity	0.6263	NPC469308
Remote Similarity	0.6209	NPC475920
Remote Similarity	0.6176	NPC315348
Remote Similarity	0.6176	NPC32002
Remote Similarity	0.6136	NPC471614
Remote Similarity	0.6023	NPC114209
Remote Similarity	0.5882	NPC91895
Remote Similarity	0.587	NPC470203
Remote Similarity	0.5847	NPC300238
Remote Similarity	0.5815	NPC470204
Remote Similarity	0.5739	NPC476454
Remote Similarity	0.5738	NPC476464
Remote Similarity	0.5723	NPC52764
Remote Similarity	0.567	NPC314919
Remote Similarity	0.5645	NPC122141
Remote Similarity	0.5636	NPC265605
Remote Similarity	0.5636	NPC48564
Remote Similarity	0.5636	NPC182570
Remote Similarity	0.5629	NPC476322
Remote Similarity	0.5628	NPC325903
Remote Similarity	0.5615	NPC225018
Remote Similarity	0.5613	NPC242923
Remote Similarity	0.5611	NPC63545
Remote Similarity	0.56	NPC471312

Drug Structure

NPD2767 OpenBabel08211702552D 29 30 0 0 1 0 0 0 0 0999 V2000 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -4.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 -4.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -5.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 2 0 0 0 0 2 4 2 0 0 0 0 2 13 1 0 0 0 0 3 14 2 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	396.00
ALogP	2.8095
MLogP	2.78
XLogP	5.813
HDA	2
HBD	0
Rotatable Bonds	9
TPSA	43.12
RO5 Violation	1