MMsINC Database Search


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MMsINC code: MMs02675393

Type: Neutral
Formula: C₁₂H₉NS₂

SMILES:

S1c2c(Sc3c1cccc3)cccc2N

InChI:

InChI=1/C12H9NS2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1456 kcal/mol

Physical Properties
Molecular Weight: 231.343 g/mol	logS: -3.95936	SlogP: 3.8846	Reactive groups: 0

Topological Properties
Globularity: 0.019458	Sterimol/B1: 2.10444	Sterimol/B2: 3.37412	Sterimol/B3: 3.92117
Sterimol/B4: 4.71017	Sterimol/L: 12.3721

Surface and Volume Properties
Accessible surface: 404.616	Positive charged surface: 207.641	Negative charged surface: 196.975	Volume: 209.125
Hydrophobic surface: 295.193	Hydrophilic surface: 109.423

Pharmacophoric Properties
Hydrogen bond donors: 1	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.