ANALYTICONDISCOVERY-ZINC03840122

MMsINC code: MMs00027012

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₆S
• SMILES: s1cccc1CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C23H27N3O6S/c1-32-15-6-4-13(5-7-15)9-18(22(24)30)26-23(31)14-10-17(21(29)19(27)11-14)25-20(28)12-16-3-2-8-33-16/h2-8,10,17-19,21,27,29H,9,11-12H2,1H3,(H2,24,30)(H,25,28)(H,26,31)/t17-,18+,19-,21-/m1/s1

Potential Energy
Epot(MMFF94)=106.442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.55 g/mol
• logS: -3.87112
• SlogP: 0.04864
• Reactive groups: 0

Topological Properties

• Globularity: 0.130476
• Sterimol/B1: 2.17413
• Sterimol/B2: 3.96683
• Sterimol/B3: 7.89399
• Sterimol/B4: 8.52252
• Sterimol/L: 19.9421

Surface and Volume Properties

• Accessible surface: 768.642
• Positive charged surface: 478.503
• Negative charged surface: 290.139
• Volume: 430.375
• Hydrophobic surface: 511.706
• Hydrophilic surface: 256.936

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0