MMsINC Database Search


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MMsINC code: MMs03374266

Type: Neutral
Formula: C₁₁H₁₆S

SMILES:

S(C(C)C)CCc1ccccc1

InChI:

InChI=1/C11H16S/c1-10(2)12-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7509 kcal/mol

Physical Properties
Molecular Weight: 180.315 g/mol	logS: -3.06621	SlogP: 3.37067	Reactive groups: 0

Topological Properties
Globularity: 0.0723745	Sterimol/B1: 2.97536	Sterimol/B2: 3.12539	Sterimol/B3: 3.47441
Sterimol/B4: 4.33723	Sterimol/L: 13.731

Surface and Volume Properties
Accessible surface: 420.891	Positive charged surface: 258.133	Negative charged surface: 162.758	Volume: 201.875
Hydrophobic surface: 352.784	Hydrophilic surface: 68.107

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.