MMsINC Database Search


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MMsINC code: MMs00025383

Type: Neutral
Formula: C₁₅H₁₆S

SMILES:

S(c1ccccc1C(C)C)c1ccccc1

InChI:

InChI=1/C15H16S/c1-12(2)14-10-6-7-11-15(14)16-13-8-4-3-5-9-13/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9731 kcal/mol

Physical Properties
Molecular Weight: 228.359 g/mol	logS: -5.42105	SlogP: 4.9612	Reactive groups: 0

Topological Properties
Globularity: 0.135308	Sterimol/B1: 2.44732	Sterimol/B2: 2.51861	Sterimol/B3: 4.92822
Sterimol/B4: 6.1211	Sterimol/L: 13.0107

Surface and Volume Properties
Accessible surface: 462.116	Positive charged surface: 267.59	Negative charged surface: 194.526	Volume: 243
Hydrophobic surface: 398.665	Hydrophilic surface: 63.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.