MMsINC Database Search


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MMsINC code: MMs02777393

Type: Neutral
Formula: C₁₉H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2ncccc2ccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H14N2O2S/c22-24(23,17-11-10-14-5-1-2-6-16(14)13-17)21-18-9-3-7-15-8-4-12-20-19(15)18/h1-13,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8515 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -5.51314	SlogP: 4.1888	Reactive groups: 0

Topological Properties
Globularity: 0.249927	Sterimol/B1: 3.05103	Sterimol/B2: 3.89964	Sterimol/B3: 6.22892
Sterimol/B4: 6.47758	Sterimol/L: 13.0643

Surface and Volume Properties
Accessible surface: 539.39	Positive charged surface: 280.585	Negative charged surface: 245.09	Volume: 302
Hydrophobic surface: 448.923	Hydrophilic surface: 90.467

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.