MMsINC Database Search


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MMsINC code: MMs02740025

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)Cc1ccncc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H18N2O2S/c25-27(26,22-10-7-19-3-1-2-4-20(19)16-22)24-21-8-5-17(6-9-21)15-18-11-13-23-14-12-18/h1-14,16,24H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6551 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -5.78284	SlogP: 4.62637	Reactive groups: 0

Topological Properties
Globularity: 0.113512	Sterimol/B1: 2.36218	Sterimol/B2: 3.83472	Sterimol/B3: 4.24239
Sterimol/B4: 8.78537	Sterimol/L: 16.1262

Surface and Volume Properties
Accessible surface: 620.058	Positive charged surface: 366.308	Negative charged surface: 246.269	Volume: 353
Hydrophobic surface: 520.047	Hydrophilic surface: 100.011

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.