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MMsINC code: MMs00875703

Type: Neutral
Formula: C₂₃H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc3n(CCN(C3)Cc3ccccc3)c2cc1)c1ccccc1

InChI:

InChI=1/C23H22N4O2S/c28-30(29,20-9-5-2-6-10-20)25-19-11-12-22-21(15-19)24-23-17-26(13-14-27(22)23)16-18-7-3-1-4-8-18/h1-12,15,25H,13-14,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0999 kcal/mol

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -4.98044	SlogP: 4.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0949111	Sterimol/B1: 2.66217	Sterimol/B2: 3.74772	Sterimol/B3: 4.57025
Sterimol/B4: 7.94273	Sterimol/L: 16.7648

Surface and Volume Properties
Accessible surface: 679.141	Positive charged surface: 400.511	Negative charged surface: 278.63	Volume: 388.25
Hydrophobic surface: 563.437	Hydrophilic surface: 115.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules

MMs00875704
CHEMDIV-ZINC02443505