MMsINC Database Search


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MMsINC code: MMs02878712

Type: Neutral
Formula: C₁₅H₁₆S

SMILES:

S(C(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H16S/c1-2-15(13-9-5-3-6-10-13)16-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7091 kcal/mol

Physical Properties
Molecular Weight: 228.359 g/mol	logS: -4.70316	SlogP: 5.0255	Reactive groups: 0

Topological Properties
Globularity: 0.237592	Sterimol/B1: 1.969	Sterimol/B2: 3.07539	Sterimol/B3: 4.22122
Sterimol/B4: 8.90465	Sterimol/L: 11.3438

Surface and Volume Properties
Accessible surface: 456.498	Positive charged surface: 262.819	Negative charged surface: 193.679	Volume: 242.75
Hydrophobic surface: 414.957	Hydrophilic surface: 41.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.