MMsINC Database Search


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MMsINC code: MMs02159608

Type: Neutral
Formula: C₉H₆OS

SMILES:

s1c2c(cc(cc2)C=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0009 kcal/mol

Physical Properties
Molecular Weight: 162.212 g/mol	logS: -2.89142	SlogP: 2.7138	Reactive groups: 1

Topological Properties
Globularity: 1.89469e-07	Sterimol/B1: 2.18373	Sterimol/B2: 2.18627	Sterimol/B3: 3.18205
Sterimol/B4: 4.72665	Sterimol/L: 11.3426

Surface and Volume Properties
Accessible surface: 329.286	Positive charged surface: 153.213	Negative charged surface: 170.537	Volume: 149.625
Hydrophobic surface: 268.787	Hydrophilic surface: 60.499

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.