MMsINC Database Search


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MMsINC code: MMs03235563

Type: Neutral
Formula: C₁₄H₁₂S₂

SMILES:

SC(C(=S)c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H12S2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5905 kcal/mol

Physical Properties
Molecular Weight: 244.382 g/mol	logS: -5.69943	SlogP: 4.1712	Reactive groups: 1

Topological Properties
Globularity: 0.280661	Sterimol/B1: 2.80462	Sterimol/B2: 2.95768	Sterimol/B3: 4.68319
Sterimol/B4: 7.12246	Sterimol/L: 11.0577

Surface and Volume Properties
Accessible surface: 444.152	Positive charged surface: 200.199	Negative charged surface: 243.953	Volume: 237.5
Hydrophobic surface: 345.659	Hydrophilic surface: 98.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.