CHEMBLOCK-ZINC03624501

MMsINC code: MMs00538703

• Type: Ionized
• Formula: C₂₀H₂₃N₂O₆S-
• SMILES: S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OCCC)cc1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C20H24N2O6S/c1-3-12-28-17-8-4-15(5-9-17)19(13-20(24)25)22-29(26,27)18-10-6-16(7-11-18)21-14(2)23/h4-11,19,22H,3,12-13H2,1-2H3,(H,21,23)(H,24,25)/p-1/t19-/m1/s1

Potential Energy
Epot(MMFF94)=10.0406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.478 g/mol
• logS: -3.91778
• SlogP: 1.6889
• Reactive groups: 0

Topological Properties

• Globularity: 0.0597133
• Sterimol/B1: 3.22311
• Sterimol/B2: 4.63072
• Sterimol/B3: 4.75745
• Sterimol/B4: 6.93212
• Sterimol/L: 21.0635

Surface and Volume Properties

• Accessible surface: 692.598
• Positive charged surface: 399.662
• Negative charged surface: 292.936
• Volume: 381.875
• Hydrophobic surface: 470.543
• Hydrophilic surface: 222.055

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