MMsINC Database Search


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MMsINC code: MMs02690258

Type: Neutral
Formula: C₁₂H₁₀S₂

SMILES:

S1C=C(C)C(=S)C=C1c1ccccc1

InChI:

InChI=1/C12H10S2/c1-9-8-14-12(7-11(9)13)10-5-3-2-4-6-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6485 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -4.34897	SlogP: 4.048	Reactive groups: 0

Topological Properties
Globularity: 0.00614371	Sterimol/B1: 2.37423	Sterimol/B2: 2.37587	Sterimol/B3: 3.9923
Sterimol/B4: 4.65537	Sterimol/L: 13.3898

Surface and Volume Properties
Accessible surface: 411.157	Positive charged surface: 178.615	Negative charged surface: 232.542	Volume: 209.75
Hydrophobic surface: 315.713	Hydrophilic surface: 95.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.