ASINEX-ZINC00850344

MMsINC code: MMs00192157

• Type: Ionized
• Formula: C₁₇H₁₉N₄O₄S-
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(N=NN(C)C)cc1
• InChI: InChI=1/C17H20N4O4S/c1-21(2)20-18-14-8-10-15(11-9-14)26(24,25)19-16(17(22)23)12-13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3,(H,22,23)/p-1/b20-18+/t16-/m0/s1

Potential Energy
Epot(MMFF94)=54.4363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.429 g/mol
• logS: -3.15033
• SlogP: 0.88637
• Reactive groups: 0

Topological Properties

• Globularity: 0.0756812
• Sterimol/B1: 3.71606
• Sterimol/B2: 4.48594
• Sterimol/B3: 4.87244
• Sterimol/B4: 5.18629
• Sterimol/L: 18.0273

Surface and Volume Properties

• Accessible surface: 628.539
• Positive charged surface: 375.102
• Negative charged surface: 253.437
• Volume: 340.375
• Hydrophobic surface: 499.898
• Hydrophilic surface: 128.641

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1