MMsINC Database Search


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MMsINC code: MMs02433937

Type: Neutral
Formula: C₁₂H₁₂OS

SMILES:

S(=O)(Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C12H12OS/c1-14(13)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7098 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -3.49697	SlogP: 2.9847	Reactive groups: 0

Topological Properties
Globularity: 0.0560662	Sterimol/B1: 3.01104	Sterimol/B2: 3.06196	Sterimol/B3: 4.45059
Sterimol/B4: 5.59945	Sterimol/L: 11.9194

Surface and Volume Properties
Accessible surface: 402.872	Positive charged surface: 228.574	Negative charged surface: 164.824	Volume: 202
Hydrophobic surface: 377.234	Hydrophilic surface: 25.638

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.