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MMsINC code: MMs02817736

Type: Neutral
Formula: C₂₂H₁₈N₅O₂S+

SMILES:

S(=O)(=O)(Nc1nc2c(nc1-n1c3c([n+](c1)C)cccc3)cccc2)c1ccccc1

InChI:

InChI=1/C22H18N5O2S/c1-26-15-27(20-14-8-7-13-19(20)26)22-21(23-17-11-5-6-12-18(17)24-22)25-30(28,29)16-9-3-2-4-10-16/h2-15H,1H3,(H,23,25)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.808 kcal/mol

Physical Properties
Molecular Weight: 416.485 g/mol	logS: -4.97563	SlogP: 3.5582	Reactive groups: 0

Topological Properties
Globularity: 0.226872	Sterimol/B1: 2.58948	Sterimol/B2: 4.56784	Sterimol/B3: 6.9824
Sterimol/B4: 8.26689	Sterimol/L: 13.9937

Surface and Volume Properties
Accessible surface: 645.09	Positive charged surface: 364.687	Negative charged surface: 280.403	Volume: 375
Hydrophobic surface: 506.987	Hydrophilic surface: 138.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.