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MMsINC code: MMs02147173

Type: Neutral
Formula: C₁₃H₁₀O₂S

SMILES:

s1cccc1\C=C\c1ccccc1C(O)=O

InChI:

InChI=1/C13H10O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-9H,(H,14,15)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1407 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -3.40823	SlogP: 3.6167	Reactive groups: 0

Topological Properties
Globularity: 0.000766168	Sterimol/B1: 2.22315	Sterimol/B2: 2.26908	Sterimol/B3: 2.54622
Sterimol/B4: 7.30084	Sterimol/L: 13.6578

Surface and Volume Properties
Accessible surface: 437.618	Positive charged surface: 202.844	Negative charged surface: 234.774	Volume: 217.375
Hydrophobic surface: 353.866	Hydrophilic surface: 83.752

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

MMs02147174
MAYBRIDGE-ZINC00173532