ANALYTICONDISCOVERY-ZINC04221843

MMsINC code: MMs00030233

• Type: Neutral
• Formula: C₂₁H₃₄N₄O₆S
• SMILES: s1cccc1CC(NC(=O)C1(O)CC(NC(=O)C(NC)CC(C)C)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C21H34N4O6S/c1-11(2)7-14(23-3)19(29)24-15-9-21(31,10-16(26)17(15)27)20(30)25-13(18(22)28)8-12-5-4-6-32-12/h4-6,11,13-17,23,26-27,31H,7-10H2,1-3H3,(H2,22,28)(H,24,29)(H,25,30)/t13-,14-,15-,16+,17+,21-/m0/s1

Potential Energy
Epot(MMFF94)=117.017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.591 g/mol
• logS: -3.1214
• SlogP: -1.37373
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728253
• Sterimol/B1: 2.64535
• Sterimol/B2: 4.18516
• Sterimol/B3: 5.89995
• Sterimol/B4: 7.46729
• Sterimol/L: 19.1807

Surface and Volume Properties

• Accessible surface: 755.74
• Positive charged surface: 512.89
• Negative charged surface: 242.85
• Volume: 437
• Hydrophobic surface: 458.883
• Hydrophilic surface: 296.857

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