MMsINC Database Search


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MMsINC code: MMs03761682

Type: Neutral
Formula: C₉H₁₂OS

SMILES:

S(=O)(C)c1ccc(cc1C)C

InChI:

InChI=1/C9H12OS/c1-7-4-5-9(11(3)10)8(2)6-7/h4-6H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4205 kcal/mol

Physical Properties
Molecular Weight: 168.26 g/mol	logS: -2.30944	SlogP: 2.04084	Reactive groups: 0

Topological Properties
Globularity: 0.0953682	Sterimol/B1: 2.56213	Sterimol/B2: 3.51466	Sterimol/B3: 3.89029
Sterimol/B4: 4.4655	Sterimol/L: 11.2292

Surface and Volume Properties
Accessible surface: 359.811	Positive charged surface: 216.023	Negative charged surface: 143.789	Volume: 169.625
Hydrophobic surface: 311.965	Hydrophilic surface: 47.846

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.