MMsINC Database Search


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MMsINC code: MMs02854802

Type: Neutral
Formula: C₁₁H₁₄S₂

SMILES:

S1CCSC1CCc1ccccc1

InChI:

InChI=1/C11H14S2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-5,11H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5898 kcal/mol

Physical Properties
Molecular Weight: 210.365 g/mol	logS: -3.63501	SlogP: 3.42527	Reactive groups: 0

Topological Properties
Globularity: 0.0591973	Sterimol/B1: 3.12773	Sterimol/B2: 3.35805	Sterimol/B3: 3.57554
Sterimol/B4: 3.94132	Sterimol/L: 13.8247

Surface and Volume Properties
Accessible surface: 426.231	Positive charged surface: 256.348	Negative charged surface: 169.883	Volume: 208.625
Hydrophobic surface: 353.564	Hydrophilic surface: 72.667

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.