ANALYTICONDISCOVERY-ZINC04221941

MMsINC code: MMs00030342

• Type: Neutral
• Formula: C₂₃H₃₂N₄O₇S
• SMILES: S(CC(=O)NC1CC(N(CC1)C(=O)CCC(O)=O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N)C
• InChI: InChI=1/C23H32N4O7S/c1-34-16-5-3-14(4-6-16)11-17(22(24)32)26-23(33)18-12-15(25-19(28)13-35-2)9-10-27(18)20(29)7-8-21(30)31/h3-6,15,17-18H,7-13H2,1-2H3,(H2,24,32)(H,25,28)(H,26,33)(H,30,31)/t15-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=128.85 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.596 g/mol
• logS: -3.46451
• SlogP: -0.08863
• Reactive groups: 0

Topological Properties

• Globularity: 0.211595
• Sterimol/B1: 2.79004
• Sterimol/B2: 5.04556
• Sterimol/B3: 6.88833
• Sterimol/B4: 9.2752
• Sterimol/L: 18.541

Surface and Volume Properties

• Accessible surface: 770.783
• Positive charged surface: 515.604
• Negative charged surface: 255.179
• Volume: 462.625
• Hydrophobic surface: 481.392
• Hydrophilic surface: 289.391

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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