NPASS drugs

Drug Information

Drug ID:	NPD3044
Drug Name:	Cefotiam Hydrochloride
Molecular Formula:	C18H23N9O4S3.ClH
Canonical SMILES:	CN(CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C(Cc1csc(=N)[nH]1)O)C.Cl
Standard InCHI:	InChI=1S/C18H23N9O4S3.ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);1H/t12-,15-;/m1./s1
Standard InCHIKey:	SVSFIELZISOJDT-XRZFDKQNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3044

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	123
0.1-0.2	15723
0.2-0.3	12631
0.3-0.4	2096
0.4-0.5	310
0.5-0.6	6
0.6-0.7	1
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	0.6165	NPC144780
Remote Similarity	0.589	NPC288109

Drug Structure

NPD3044 OpenBabel08211702562D 39 41 0 0 1 0 0 0 0 0999 V2000 12.4302 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9654 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2712 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0633 -2.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -5.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1038 -5.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9699 -4.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -5.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1038 -4.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -5.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 -6.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 -5.9290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2378 -4.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 -4.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 -5.9290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2378 -3.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -4.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7019 -4.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 -3.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -4.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6647 -6.6361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6155 -4.8357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2846 -4.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7846 -3.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2223 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8064 -3.4344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 -4.9290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -7.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6647 -4.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1038 -2.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 -2.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2378 -6.4290 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 -5.2372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8359 -4.9290 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 -3.5189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 -3.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 -6.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 -1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 8 33 1 0 0 0 0 9 13 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 3 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 6 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 27 1 0 0 0 0 14 29 2 0 0 0 0 15 27 1 0 0 0 0 15 32 1 6 0 0 0 16 30 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 18 34 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 28 38 1 0 0 0 0 31 39 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	525.10
ALogP	0.4701
MLogP	1.68
XLogP	0.011
HDA	13
HBD	4
Rotatable Bonds	14
TPSA	248.82
RO5 Violation	1