MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03371343

Type: Neutral
Formula: C₁₂H₁₆S₂

SMILES:

S1C(CSC1C(C)c1ccccc1)C

InChI:

InChI=1/C12H16S2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3069 kcal/mol

Physical Properties
Molecular Weight: 224.392 g/mol	logS: -3.96222	SlogP: 3.9847	Reactive groups: 0

Topological Properties
Globularity: 0.134083	Sterimol/B1: 3.34057	Sterimol/B2: 3.46083	Sterimol/B3: 4.16901
Sterimol/B4: 4.72172	Sterimol/L: 13.2458

Surface and Volume Properties
Accessible surface: 434.708	Positive charged surface: 271.078	Negative charged surface: 163.629	Volume: 224.625
Hydrophobic surface: 342.573	Hydrophilic surface: 92.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.