ANALYTICONDISCOVERY-ZINC04221794

MMsINC code: MMs00030169

• Type: Neutral
• Formula: C₂₂H₂₄N₄O₆S₂
• SMILES: s1cccc1S(=O)(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C22H24N4O6S2/c23-21(29)17(9-13-11-24-15-5-2-1-4-14(13)15)25-22(30)12-8-16(20(28)18(27)10-12)26-34(31,32)19-6-3-7-33-19/h1-8,11,16-18,20,24,26-28H,9-10H2,(H2,23,29)(H,25,30)/t16-,17-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=78.243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.588 g/mol
• logS: -3.89936
• SlogP: 0.14097
• Reactive groups: 0

Topological Properties

• Globularity: 0.290116
• Sterimol/B1: 4.17078
• Sterimol/B2: 4.63831
• Sterimol/B3: 6.77781
• Sterimol/B4: 7.66155
• Sterimol/L: 15.1964

Surface and Volume Properties

• Accessible surface: 730.542
• Positive charged surface: 391.142
• Negative charged surface: 335.507
• Volume: 428.75
• Hydrophobic surface: 411.374
• Hydrophilic surface: 319.168

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0