MMsINC Database Search


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MMsINC code: MMs01604468

Type: Tautomer
Formula: C₁₅H₁₂N₄O₃S

SMILES:

S(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H12N4O3S/c1-23-13-7-6-9(8-12(13)19(21)22)14(20)18-15-16-10-4-2-3-5-11(10)17-15/h2-8H,1H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4408 kcal/mol

Physical Properties
Molecular Weight: 328.352 g/mol	logS: -6.18794	SlogP: 3.4453	Reactive groups: 0

Topological Properties
Globularity: 0.00219594	Sterimol/B1: 2.37425	Sterimol/B2: 2.37586	Sterimol/B3: 2.37982
Sterimol/B4: 7.33664	Sterimol/L: 17.8965

Surface and Volume Properties
Accessible surface: 543.835	Positive charged surface: 260.333	Negative charged surface: 283.502	Volume: 279.125
Hydrophobic surface: 344.076	Hydrophilic surface: 199.759

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01604467
ENAMINE-ZINC05263142