MMsINC Database Search


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MMsINC code: MMs00020377

Type: Neutral
Formula: C₉H₆OS

SMILES:

s1c2c(cc1C=O)cccc2

InChI:

InChI=1/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0349 kcal/mol

Physical Properties
Molecular Weight: 162.212 g/mol	logS: -3.04434	SlogP: 2.7138	Reactive groups: 1

Topological Properties
Globularity: 1.93934e-07	Sterimol/B1: 2.18371	Sterimol/B2: 2.18629	Sterimol/B3: 3.06009
Sterimol/B4: 4.79078	Sterimol/L: 11.1432

Surface and Volume Properties
Accessible surface: 338.611	Positive charged surface: 156.016	Negative charged surface: 177.06	Volume: 149.5
Hydrophobic surface: 273.201	Hydrophilic surface: 65.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.