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MMsINC code: MMs03127702

Type: Ionized
Formula: C₁₉H₁₆N₃O₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(N=Nc2ccc(NCc3ccccc3)cc2)cc1

InChI:

InChI=1/C19H17N3O3S/c23-26(24,25)19-12-10-18(11-13-19)22-21-17-8-6-16(7-9-17)20-14-15-4-2-1-3-5-15/h1-13,20H,14H2,(H,23,24,25)/p-1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.996 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.96363	SlogP: 4.8846	Reactive groups: 0

Topological Properties
Globularity: 0.023804	Sterimol/B1: 3.37445	Sterimol/B2: 3.60706	Sterimol/B3: 3.69596
Sterimol/B4: 4.08568	Sterimol/L: 21.7886

Surface and Volume Properties
Accessible surface: 644.336	Positive charged surface: 296.194	Negative charged surface: 348.142	Volume: 333.75
Hydrophobic surface: 513.278	Hydrophilic surface: 131.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03127701
PUBCHEM-ZINC04521204