MMsINC Database Search


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MMsINC code: MMs00021564

Type: Neutral
Formula: C₁₅H₁₆S

SMILES:

S(CCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H16S/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1-6,8-9,11-12H,7,10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3478 kcal/mol

Physical Properties
Molecular Weight: 228.359 g/mol	logS: -4.43742	SlogP: 4.41147	Reactive groups: 0

Topological Properties
Globularity: 0.0523289	Sterimol/B1: 3.61698	Sterimol/B2: 3.62113	Sterimol/B3: 3.63924
Sterimol/B4: 4.23187	Sterimol/L: 16.6772

Surface and Volume Properties
Accessible surface: 491.141	Positive charged surface: 271.121	Negative charged surface: 220.02	Volume: 244.625
Hydrophobic surface: 456.775	Hydrophilic surface: 34.366

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.