ANALYTICONDISCOVERY-ZINC04147989

MMsINC code: MMs00029247

• Type: Neutral
• Formula: C₂₇H₂₉N₅O₆S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C(=O)Nc1ccccc1)c1ccccc1
• InChI: InChI=1/C27H29N5O6S/c1-38-26(34)23(17-20-9-8-14-28-18-20)30-25(33)24-19-31(27(35)29-21-10-4-2-5-11-21)15-16-32(24)39(36,37)22-12-6-3-7-13-22/h2-14,18,23-24H,15-17,19H2,1H3,(H,29,35)(H,30,33)/t23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=135.68 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.624 g/mol
• logS: -4.33091
• SlogP: 1.88907
• Reactive groups: 0

Topological Properties

• Globularity: 0.106342
• Sterimol/B1: 3.65282
• Sterimol/B2: 4.95555
• Sterimol/B3: 7.85348
• Sterimol/B4: 8.23007
• Sterimol/L: 16.8569

Surface and Volume Properties

• Accessible surface: 784.842
• Positive charged surface: 493.237
• Negative charged surface: 291.605
• Volume: 499
• Hydrophobic surface: 654.907
• Hydrophilic surface: 129.935

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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