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MMsINC code: MMs02382182

Type: Neutral
Formula: C₂₂H₁₇N₃O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccc(cc1)-c1ccc(O)cc1)ccc2N

InChI:

InChI=1/C22H17N3O4S/c23-21-11-12-22(19-10-9-18(13-20(19)21)30(27,28)29)25-24-16-5-1-14(2-6-16)15-3-7-17(26)8-4-15/h1-13,26H,23H2,(H,27,28,29)/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.195 kcal/mol

Physical Properties
Molecular Weight: 419.461 g/mol	logS: -6.99094	SlogP: 4.891	Reactive groups: 0

Topological Properties
Globularity: 0.00389628	Sterimol/B1: 2.68927	Sterimol/B2: 2.90884	Sterimol/B3: 3.81749
Sterimol/B4: 7.41986	Sterimol/L: 20.7636

Surface and Volume Properties
Accessible surface: 673.553	Positive charged surface: 312.972	Negative charged surface: 338.439	Volume: 367.25
Hydrophobic surface: 449.362	Hydrophilic surface: 224.191

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02382183
NCID-ZINC03954094