MMsINC Database Search


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MMsINC code: MMs03014882

Type: Neutral
Formula: C₁₅H₁₆OS

SMILES:

S(CCOc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H16OS/c1-13-7-9-15(10-8-13)17-12-11-16-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5504 kcal/mol

Physical Properties
Molecular Weight: 244.358 g/mol	logS: -4.72492	SlogP: 4.16612	Reactive groups: 0

Topological Properties
Globularity: 0.00685459	Sterimol/B1: 2.3784	Sterimol/B2: 2.51229	Sterimol/B3: 3.15547
Sterimol/B4: 5.07176	Sterimol/L: 17.7215

Surface and Volume Properties
Accessible surface: 510.014	Positive charged surface: 287.583	Negative charged surface: 222.431	Volume: 252.625
Hydrophobic surface: 469.604	Hydrophilic surface: 40.41

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.