ANALYTICONDISCOVERY-ZINC04221728

MMsINC code: MMs00030097

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₈S₂
• SMILES: s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)COCC(O)=O)C(=O)NCCC(=O)N
• InChI: InChI=1/C17H24N4O8S2/c18-13(22)3-5-19-17(26)12-8-11(20-31(27,28)16-2-1-7-30-16)4-6-21(12)14(23)9-29-10-15(24)25/h1-2,7,11-12,20H,3-6,8-10H2,(H2,18,22)(H,19,26)(H,24,25)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=93.9666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.531 g/mol
• logS: -2.27836
• SlogP: -1.5212
• Reactive groups: 0

Topological Properties

• Globularity: 0.0674685
• Sterimol/B1: 3.35398
• Sterimol/B2: 4.93168
• Sterimol/B3: 6.53553
• Sterimol/B4: 7.95649
• Sterimol/L: 18.5849

Surface and Volume Properties

• Accessible surface: 733.034
• Positive charged surface: 437.944
• Negative charged surface: 295.089
• Volume: 389.75
• Hydrophobic surface: 395.674
• Hydrophilic surface: 337.36

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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