PUBCHEM-ZINC06779382

MMsINC code: MMs03859301

• Type: Ionized
• Formula: C₁₉H₂₃N₄O₄S-
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(N=NN(CC)CC)cc1
• InChI: InChI=1/C19H24N4O4S/c1-3-23(4-2)22-20-16-10-12-17(13-11-16)28(26,27)21-18(19(24)25)14-15-8-6-5-7-9-15/h5-13,18,21H,3-4,14H2,1-2H3,(H,24,25)/p-1/b22-20+/t18-/m1/s1

Potential Energy
Epot(MMFF94)=48.97 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.483 g/mol
• logS: -3.80475
• SlogP: 1.66657
• Reactive groups: 0

Topological Properties

• Globularity: 0.129076
• Sterimol/B1: 2.4037
• Sterimol/B2: 3.70705
• Sterimol/B3: 4.7323
• Sterimol/B4: 7.14678
• Sterimol/L: 15.7471

Surface and Volume Properties

• Accessible surface: 594.295
• Positive charged surface: 336.268
• Negative charged surface: 258.028
• Volume: 376
• Hydrophobic surface: 404.875
• Hydrophilic surface: 189.42

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