MMsINC Database Search


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MMsINC code: MMs03263382

Type: Ionized
Formula: C₁₄H₁₄N₃O₃S-

SMILES:

S(=O)(=O)([O-])c1cc(C)c(N=Nc2cc(C)c(N)cc2)cc1

InChI:

InChI=1/C14H15N3O3S/c1-9-7-11(3-5-13(9)15)16-17-14-6-4-12(8-10(14)2)21(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9368 kcal/mol

Physical Properties
Molecular Weight: 304.35 g/mol	logS: -3.44109	SlogP: 3.20514	Reactive groups: 0

Topological Properties
Globularity: 0.014477	Sterimol/B1: 2.41612	Sterimol/B2: 2.58726	Sterimol/B3: 3.39657
Sterimol/B4: 6.60786	Sterimol/L: 16.3832

Surface and Volume Properties
Accessible surface: 521.783	Positive charged surface: 248.189	Negative charged surface: 273.594	Volume: 269.625
Hydrophobic surface: 354.517	Hydrophilic surface: 167.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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

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Parent related molecule:

MMs03263381
PUBCHEM-ZINC05419631