MMsINC Database Search


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MMsINC code: MMs03542738

Type: Neutral
Formula: C₁₆H₁₆S

SMILES:

S1C(Cc2ccccc2)C1Cc1ccccc1

InChI:

InChI=1/C16H16S/c1-3-7-13(8-4-1)11-15-16(17-15)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8584 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -4.39	SlogP: 3.95574	Reactive groups: 0

Topological Properties
Globularity: 0.0422478	Sterimol/B1: 2.89049	Sterimol/B2: 3.51754	Sterimol/B3: 3.71797
Sterimol/B4: 4.52104	Sterimol/L: 16.3914

Surface and Volume Properties
Accessible surface: 500.552	Positive charged surface: 279.356	Negative charged surface: 221.197	Volume: 256.125
Hydrophobic surface: 454.942	Hydrophilic surface: 45.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.