NIH-ZINC02819066

MMsINC code: MMs02524318

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₆S₂
• SMILES: S(=O)(=O)(NC(CNS(=O)(=O)c1ccc(NC(=O)C)cc1)C)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C19H24N4O6S2/c1-13(23-31(28,29)19-10-6-17(7-11-19)22-15(3)25)12-20-30(26,27)18-8-4-16(5-9-18)21-14(2)24/h4-11,13,20,23H,12H2,1-3H3,(H,21,24)(H,22,25)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=48.5715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.555 g/mol
• logS: -3.60129
• SlogP: 1.2487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369776
• Sterimol/B1: 2.69801
• Sterimol/B2: 4.35941
• Sterimol/B3: 5.18098
• Sterimol/B4: 5.65739
• Sterimol/L: 23.3695

Surface and Volume Properties

• Accessible surface: 725.466
• Positive charged surface: 398.385
• Negative charged surface: 327.081
• Volume: 403.25
• Hydrophobic surface: 456.299
• Hydrophilic surface: 269.167

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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: 0