ANALYTICONDISCOVERY-ZINC08299905

MMsINC code: MMs00041262

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₅S
• SMILES: s1cccc1-c1cc2c(NC(=O)C3N(CC(NC(=O)CC(CC(O)=O)(C)C)C3)C2=O)cc1
• InChI: InChI=1/C23H25N3O5S/c1-23(2,11-20(28)29)10-19(27)24-14-9-17-21(30)25-16-6-5-13(18-4-3-7-32-18)8-15(16)22(31)26(17)12-14/h3-8,14,17H,9-12H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=138.402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.535 g/mol
• logS: -5.33995
• SlogP: 2.9575
• Reactive groups: 0

Topological Properties

• Globularity: 0.0258837
• Sterimol/B1: 2.11731
• Sterimol/B2: 5.04693
• Sterimol/B3: 5.26149
• Sterimol/B4: 6.67404
• Sterimol/L: 22.4791

Surface and Volume Properties

• Accessible surface: 705.03
• Positive charged surface: 411.473
• Negative charged surface: 293.557
• Volume: 408.375
• Hydrophobic surface: 472.744
• Hydrophilic surface: 232.286

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1