MMsINC Database Search


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MMsINC code: MMs02478356

Type: Neutral
Formula: C₁₃H₁₀O₂S

SMILES:

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

InChI:

InChI=1/C13H10O2S/c14-13(15)12(9-11-7-4-8-16-11)10-5-2-1-3-6-10/h1-9H,(H,14,15)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5236 kcal/mol

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

Topological Properties
Globularity: 0.169355	Sterimol/B1: 2.50089	Sterimol/B2: 3.55898	Sterimol/B3: 3.62091
Sterimol/B4: 8.00362	Sterimol/L: 10.9474

Surface and Volume Properties
Accessible surface: 420.85	Positive charged surface: 225.524	Negative charged surface: 195.326	Volume: 215.5
Hydrophobic surface: 329.455	Hydrophilic surface: 91.395

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

MMs02478357
NCID-ZINC05584379