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MMsINC code: MMs02306952

Type: Neutral
Formula: C₁₃H₁₂O₂S

SMILES:

s1cccc1C(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C13H12O2S/c14-13(15)11(12-7-4-8-16-12)9-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4792 kcal/mol

Physical Properties
Molecular Weight: 232.303 g/mol	logS: -2.92635	SlogP: 3.15897	Reactive groups: 0

Topological Properties
Globularity: 0.196312	Sterimol/B1: 3.40599	Sterimol/B2: 3.64782	Sterimol/B3: 4.26791
Sterimol/B4: 5.03566	Sterimol/L: 11.4619

Surface and Volume Properties
Accessible surface: 423.528	Positive charged surface: 226	Negative charged surface: 197.528	Volume: 221.75
Hydrophobic surface: 336.144	Hydrophilic surface: 87.384

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

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

MMs02306953
NCID-ZINC01670945