AURORAFEINCHEMIE-ZINC03839779

MMsINC code: MMs00456652

• Type: Ionized
• Formula: C₁₉H₂₂N₃O₅S-
• SMILES: S(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1ccccc1)CC(=O)[O-]
• InChI: InChI=1/C19H23N3O5S/c23-16(10-28-11-17(24)25)20-13-6-7-22-15(9-13)18(26)21-14(19(22)27)8-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,20,23)(H,21,26)(H,24,25)/p-1/t13-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=102.227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.467 g/mol
• logS: -3.78102
• SlogP: -1.31363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0501541
• Sterimol/B1: 3.25493
• Sterimol/B2: 3.83446
• Sterimol/B3: 4.23925
• Sterimol/B4: 6.4105
• Sterimol/L: 20.569

Surface and Volume Properties

• Accessible surface: 661.656
• Positive charged surface: 374.529
• Negative charged surface: 287.127
• Volume: 367
• Hydrophobic surface: 404.553
• Hydrophilic surface: 257.103

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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