MMsINC Database Search


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MMsINC code: MMs00879636

Type: Neutral
Formula: C₁₁H₁₄S

SMILES:

S1CC(CCC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3204 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -2.83873	SlogP: 3.2972	Reactive groups: 0

Topological Properties
Globularity: 0.140638	Sterimol/B1: 3.13019	Sterimol/B2: 3.53841	Sterimol/B3: 3.98746
Sterimol/B4: 4.20229	Sterimol/L: 12.2284

Surface and Volume Properties
Accessible surface: 381.595	Positive charged surface: 239.127	Negative charged surface: 142.468	Volume: 185.875
Hydrophobic surface: 337.735	Hydrophilic surface: 43.86

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.