MMsINC Database Search


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MMsINC code: MMs02346547

Type: Neutral
Formula: C₁₆H₁₆S

SMILES:

S1CC(C1)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8064 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -4.27942	SlogP: 4.1815	Reactive groups: 0

Topological Properties
Globularity: 0.30386	Sterimol/B1: 2.10984	Sterimol/B2: 3.60766	Sterimol/B3: 3.93149
Sterimol/B4: 8.17228	Sterimol/L: 11.706

Surface and Volume Properties
Accessible surface: 462.962	Positive charged surface: 198.187	Negative charged surface: 197.896	Volume: 250.125
Hydrophobic surface: 388.722	Hydrophilic surface: 74.24

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.