MMsINC Database Search


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MMsINC code: MMs00864522

Type: Neutral
Formula: C₁₂H₁₆S

SMILES:

S1CCC(CC1C)c1ccccc1

InChI:

InChI=1/C12H16S/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8342 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -3.16594	SlogP: 3.6857	Reactive groups: 0

Topological Properties
Globularity: 0.19517	Sterimol/B1: 2.39901	Sterimol/B2: 3.41115	Sterimol/B3: 3.43845
Sterimol/B4: 5.40143	Sterimol/L: 11.8469

Surface and Volume Properties
Accessible surface: 401.895	Positive charged surface: 249.777	Negative charged surface: 152.118	Volume: 204.25
Hydrophobic surface: 342.607	Hydrophilic surface: 59.288

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.