MMsINC Database Search


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MMsINC code: MMs02197466

Type: Neutral
Formula: C₁₅H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2c(ncc1)cccc2)c1ccccc1

InChI:

InChI=1/C15H12N2O2S/c18-20(19,12-6-2-1-3-7-12)17-15-10-11-16-14-9-5-4-8-13(14)15/h1-11H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6591 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -3.63526	SlogP: 3.0356	Reactive groups: 0

Topological Properties
Globularity: 0.283338	Sterimol/B1: 2.39342	Sterimol/B2: 3.61914	Sterimol/B3: 5.98329
Sterimol/B4: 6.67817	Sterimol/L: 11.8702

Surface and Volume Properties
Accessible surface: 473.052	Positive charged surface: 245.198	Negative charged surface: 223.878	Volume: 253.875
Hydrophobic surface: 379.285	Hydrophilic surface: 93.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.