MMsINC Database Search


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MMsINC code: MMs03801151

Type: Neutral
Formula: C₁₂H₁₄OS

SMILES:

s1cccc1\C=C\C(=O)C1CCCC1

InChI:

InChI=1/C12H14OS/c13-12(10-4-1-2-5-10)8-7-11-6-3-9-14-11/h3,6-10H,1-2,4-5H2/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2166 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -3.34158	SlogP: 3.5206	Reactive groups: 1

Topological Properties
Globularity: 0.0479931	Sterimol/B1: 3.17476	Sterimol/B2: 3.48666	Sterimol/B3: 3.57228
Sterimol/B4: 3.60268	Sterimol/L: 14.2744

Surface and Volume Properties
Accessible surface: 430.543	Positive charged surface: 243.045	Negative charged surface: 187.498	Volume: 208.75
Hydrophobic surface: 405.684	Hydrophilic surface: 24.859

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.