MMsINC Database Search


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MMsINC code: MMs02826480

Type: Neutral
Formula: C₁₂H₁₆S₂

SMILES:

S1C(CSC1CCc1ccccc1)C

InChI:

InChI=1/C12H16S2/c1-10-9-13-12(14-10)8-7-11-5-3-2-4-6-11/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)=36.7885 kcal/mol

Physical Properties
Molecular Weight: 224.392 g/mol	logS: -3.96222	SlogP: 3.81377	Reactive groups: 0

Topological Properties
Globularity: 0.0601058	Sterimol/B1: 2.15512	Sterimol/B2: 3.60061	Sterimol/B3: 3.9259
Sterimol/B4: 4.42398	Sterimol/L: 15.0204

Surface and Volume Properties
Accessible surface: 453.397	Positive charged surface: 271.553	Negative charged surface: 181.844	Volume: 224.5
Hydrophobic surface: 366.208	Hydrophilic surface: 87.189

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.