ANALYTICONDISCOVERY-ZINC04151691

MMsINC code: MMs00029461

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₉S₂
• SMILES: s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)COCC(O)=O)C(=O)N1CCCC1C(OC)=O
• InChI: InChI=1/C20H27N3O9S2/c1-31-20(28)14-4-2-7-23(14)19(27)15-10-13(21-34(29,30)18-5-3-9-33-18)6-8-22(15)16(24)11-32-12-17(25)26/h3,5,9,13-15,21H,2,4,6-8,10-12H2,1H3,(H,25,26)/t13-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=156.435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.58 g/mol
• logS: -2.97244
• SlogP: -0.3488
• Reactive groups: 0

Topological Properties

• Globularity: 0.0791389
• Sterimol/B1: 2.94243
• Sterimol/B2: 3.76036
• Sterimol/B3: 5.36373
• Sterimol/B4: 8.95942
• Sterimol/L: 18.5673

Surface and Volume Properties

• Accessible surface: 753.902
• Positive charged surface: 488.698
• Negative charged surface: 265.204
• Volume: 429.875
• Hydrophobic surface: 541.311
• Hydrophilic surface: 212.591

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• 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