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MMsINC code: MMs00441831

Type: Neutral
Formula: C₁₂H₁₃NO₂S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7269 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -2.77571	SlogP: 3.1248	Reactive groups: 0

Topological Properties
Globularity: 0.0103521	Sterimol/B1: 2.37433	Sterimol/B2: 2.37639	Sterimol/B3: 2.44159
Sterimol/B4: 5.7687	Sterimol/L: 16.6003

Surface and Volume Properties
Accessible surface: 462.591	Positive charged surface: 262.355	Negative charged surface: 194.393	Volume: 222.125
Hydrophobic surface: 287.266	Hydrophilic surface: 175.325

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs00441832
ASINEX-ZINC06659881