MMsINC Database Search


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MMsINC code: MMs02298857

Type: Neutral
Formula: C₁₆H₁₂N₂S₂

SMILES:

S(c1ccccc1)c1nc(Sc2ccccc2)ncc1

InChI:

InChI=1/C16H12N2S2/c1-3-7-13(8-4-1)19-15-11-12-17-16(18-15)20-14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8213 kcal/mol

Physical Properties
Molecular Weight: 296.418 g/mol	logS: -6.89126	SlogP: 4.779	Reactive groups: 0

Topological Properties
Globularity: 0.108568	Sterimol/B1: 2.4866	Sterimol/B2: 3.67821	Sterimol/B3: 3.78174
Sterimol/B4: 7.37026	Sterimol/L: 14.7802

Surface and Volume Properties
Accessible surface: 532.437	Positive charged surface: 294.763	Negative charged surface: 237.674	Volume: 277.625
Hydrophobic surface: 448.327	Hydrophilic surface: 84.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.