MMsINC Database Search


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MMsINC code: MMs03226690

Type: Neutral
Formula: C₁₉H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1C#N)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H14N2O2S/c20-14-17-8-4-5-9-19(17)21-24(22,23)18-12-10-16(11-13-18)15-6-2-1-3-7-15/h1-13,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.828 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -5.82403	SlogP: 4.02608	Reactive groups: 0

Topological Properties
Globularity: 0.141638	Sterimol/B1: 4.15871	Sterimol/B2: 4.79268	Sterimol/B3: 4.87581
Sterimol/B4: 6.15881	Sterimol/L: 14.1174

Surface and Volume Properties
Accessible surface: 557.007	Positive charged surface: 246.388	Negative charged surface: 299.492	Volume: 307.125
Hydrophobic surface: 413.846	Hydrophilic surface: 143.161

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.