MMsINC Database Search


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MMsINC code: MMs00045067

Type: Neutral
Formula: C₉H₆OS

SMILES:

s1cc(c2c1cccc2)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0739 kcal/mol

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

Topological Properties
Globularity: 1.66266e-07	Sterimol/B1: 2.1836	Sterimol/B2: 2.1864	Sterimol/B3: 2.5274
Sterimol/B4: 5.81165	Sterimol/L: 10.6414

Surface and Volume Properties
Accessible surface: 328.632	Positive charged surface: 140.608	Negative charged surface: 182.489	Volume: 150.75
Hydrophobic surface: 268.009	Hydrophilic surface: 60.623

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.