MMsINC Database Search


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MMsINC code: MMs02281223

Type: Neutral
Formula: C₁₉H₂₂S₂

SMILES:

S(Cc1ccccc1)C1(SCc2ccccc2)CCCC1

InChI:

InChI=1/C19H22S2/c1-3-9-17(10-4-1)15-20-19(13-7-8-14-19)21-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2927 kcal/mol

Physical Properties
Molecular Weight: 314.517 g/mol	logS: -6.12198	SlogP: 6.6563	Reactive groups: 0

Topological Properties
Globularity: 0.0763387	Sterimol/B1: 2.87324	Sterimol/B2: 3.00257	Sterimol/B3: 4.07969
Sterimol/B4: 9.27346	Sterimol/L: 15.6944

Surface and Volume Properties
Accessible surface: 577.898	Positive charged surface: 335.832	Negative charged surface: 242.065	Volume: 325
Hydrophobic surface: 531.648	Hydrophilic surface: 46.25

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.