MMsINC Database Search


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MMsINC code: MMs00880502

Type: Neutral
Formula: C₁₁H₁₄S

SMILES:

S1CCCCC1c1ccccc1

InChI:

InChI=1/C11H14S/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-3,6-7,11H,4-5,8-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2577 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -3.10447	SlogP: 3.7403	Reactive groups: 0

Topological Properties
Globularity: 0.12539	Sterimol/B1: 3.54514	Sterimol/B2: 3.62095	Sterimol/B3: 3.7612
Sterimol/B4: 4.09237	Sterimol/L: 12.1895

Surface and Volume Properties
Accessible surface: 383.28	Positive charged surface: 242.665	Negative charged surface: 140.615	Volume: 188.375
Hydrophobic surface: 350.539	Hydrophilic surface: 32.741

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.