MMsINC Database Search


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MMsINC code: MMs02213823

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(Nc2ccccc2)cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O2S/c1-15-7-13-19(14-8-15)24(22,23)21-18-11-9-17(10-12-18)20-16-5-3-2-4-6-16/h2-14,20-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4243 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.14096	SlogP: 4.53942	Reactive groups: 0

Topological Properties
Globularity: 0.0519707	Sterimol/B1: 2.33307	Sterimol/B2: 3.72358	Sterimol/B3: 3.77481
Sterimol/B4: 7.98627	Sterimol/L: 16.8972

Surface and Volume Properties
Accessible surface: 581.011	Positive charged surface: 322.693	Negative charged surface: 258.319	Volume: 319.75
Hydrophobic surface: 479.595	Hydrophilic surface: 101.416

Pharmacophoric Properties
Hydrogen bond donors: 2	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.