MMsINC Database Search


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MMsINC code: MMs03291696

Type: Neutral
Formula: C₁₂H₁₆S₂

SMILES:

S1CCSC1(CCC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.562 kcal/mol

Physical Properties
Molecular Weight: 224.392 g/mol	logS: -4.5912	SlogP: 4.431	Reactive groups: 0

Topological Properties
Globularity: 0.187761	Sterimol/B1: 2.04919	Sterimol/B2: 3.52858	Sterimol/B3: 3.741
Sterimol/B4: 7.1926	Sterimol/L: 12.2943

Surface and Volume Properties
Accessible surface: 426.991	Positive charged surface: 271.149	Negative charged surface: 155.843	Volume: 223.25
Hydrophobic surface: 355.872	Hydrophilic surface: 71.119

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.