MMsINC Database Search


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MMsINC code: MMs02229592

Type: Neutral
Formula: C₁₀H₈OS

SMILES:

S1CC(=CC1=O)c1ccccc1

InChI:

InChI=1/C10H8OS/c11-10-6-9(7-12-10)8-4-2-1-3-5-8/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4925 kcal/mol

Physical Properties
Molecular Weight: 176.239 g/mol	logS: -3.40188	SlogP: 2.3434	Reactive groups: 0

Topological Properties
Globularity: 0.112101	Sterimol/B1: 2.82041	Sterimol/B2: 3.44127	Sterimol/B3: 3.52881
Sterimol/B4: 3.65503	Sterimol/L: 11.5949

Surface and Volume Properties
Accessible surface: 361.394	Positive charged surface: 172.248	Negative charged surface: 189.147	Volume: 168.625
Hydrophobic surface: 249.505	Hydrophilic surface: 111.889

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.