ANALYTICONDISCOVERY-ZINC04221842

MMsINC code: MMs00030232

• Type: Neutral
• Formula: C₂₀H₃₂N₄O₆S
• SMILES: s1cccc1CC(NC(=O)C1(O)CC(NC(=O)C(NC)C(C)C)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C20H32N4O6S/c1-10(2)15(22-3)18(28)23-13-8-20(30,9-14(25)16(13)26)19(29)24-12(17(21)27)7-11-5-4-6-31-11/h4-6,10,12-16,22,25-26,30H,7-9H2,1-3H3,(H2,21,27)(H,23,28)(H,24,29)/t12-,13-,14+,15-,16+,20-/m0/s1

Potential Energy
Epot(MMFF94)=119.471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.564 g/mol
• logS: -2.29273
• SlogP: -1.76383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0512733
• Sterimol/B1: 2.17798
• Sterimol/B2: 5.05792
• Sterimol/B3: 5.67784
• Sterimol/B4: 5.98343
• Sterimol/L: 18.2918

Surface and Volume Properties

• Accessible surface: 718.606
• Positive charged surface: 481.508
• Negative charged surface: 237.098
• Volume: 417.875
• Hydrophobic surface: 429.354
• Hydrophilic surface: 289.252

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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