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MMsINC code: MMs01228500

Type: Neutral
Formula: C₁₃H₁₀O₂S

SMILES:

s1cccc1/C(=C/c1ccccc1)/C(O)=O

InChI:

InChI=1/C13H10O2S/c14-13(15)11(12-7-4-8-16-12)9-10-5-2-1-3-6-10/h1-9H,(H,14,15)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.751 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -3.44426	SlogP: 3.3733	Reactive groups: 0

Topological Properties
Globularity: 0.0614396	Sterimol/B1: 2.50933	Sterimol/B2: 3.36035	Sterimol/B3: 4.05402
Sterimol/B4: 4.15639	Sterimol/L: 13.8279

Surface and Volume Properties
Accessible surface: 432.453	Positive charged surface: 218.601	Negative charged surface: 213.852	Volume: 215.5
Hydrophobic surface: 363.292	Hydrophilic surface: 69.161

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01228501
ENAMINE-ZINC00336235