MMsINC Database Search


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MMsINC code: MMs00441832

Type: Ionized
Formula: C₁₂H₁₂NO₂S-

SMILES:

S(CCCC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13NO2S/c14-12(15)6-3-7-16-11-8-13-10-5-2-1-4-9(10)11/h1-2,4-5,8,13H,3,6-7H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6553 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.03616	SlogP: 1.7901	Reactive groups: 0

Topological Properties
Globularity: 0.0116648	Sterimol/B1: 2.37284	Sterimol/B2: 2.37783	Sterimol/B3: 2.44826
Sterimol/B4: 5.80474	Sterimol/L: 16.1976

Surface and Volume Properties
Accessible surface: 457.14	Positive charged surface: 241.216	Negative charged surface: 210.332	Volume: 220.5
Hydrophobic surface: 283.463	Hydrophilic surface: 173.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs00441831
ASINEX-ZINC06659881