CHEMBLOCK-ZINC04580863

MMsINC code: MMs00559338

• Type: Ionized
• Formula: C₁₉H₂₁N₂O₆S-
• SMILES: S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OCC)cc1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C19H22N2O6S/c1-3-27-16-8-4-14(5-9-16)18(12-19(23)24)21-28(25,26)17-10-6-15(7-11-17)20-13(2)22/h4-11,18,21H,3,12H2,1-2H3,(H,20,22)(H,23,24)/p-1/t18-/m1/s1

Potential Energy
Epot(MMFF94)=10.3549 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.451 g/mol
• logS: -3.71601
• SlogP: 1.2988
• Reactive groups: 0

Topological Properties

• Globularity: 0.0710708
• Sterimol/B1: 2.45322
• Sterimol/B2: 4.42693
• Sterimol/B3: 5.03953
• Sterimol/B4: 7.60718
• Sterimol/L: 19.8835

Surface and Volume Properties

• Accessible surface: 654.772
• Positive charged surface: 373.051
• Negative charged surface: 281.722
• Volume: 365.125
• Hydrophobic surface: 434.377
• Hydrophilic surface: 220.395

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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