ANALYTICONDISCOVERY-ZINC05398095

MMsINC code: MMs00036129

• Type: Neutral
• Formula: C₂₅H₂₉N₅O₆S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)COC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1ccccc1
• InChI: InChI=1/C25H29N5O6S/c1-36-16-23(31)30-12-11-29(37(34,35)18-7-3-2-4-8-18)15-22(30)25(33)28-21(24(26)32)13-17-14-27-20-10-6-5-9-19(17)20/h2-10,14,21-22,27H,11-13,15-16H2,1H3,(H2,26,32)(H,28,33)/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=168.975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.602 g/mol
• logS: -4.2269
• SlogP: 0.22857
• Reactive groups: 0

Topological Properties

• Globularity: 0.122634
• Sterimol/B1: 2.27299
• Sterimol/B2: 2.86844
• Sterimol/B3: 5.80612
• Sterimol/B4: 13.3214
• Sterimol/L: 15.8431

Surface and Volume Properties

• Accessible surface: 800.004
• Positive charged surface: 513.387
• Negative charged surface: 282.319
• Volume: 470.5
• Hydrophobic surface: 583.692
• Hydrophilic surface: 216.312

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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