IBS-ZINC02267447

MMsINC code: MMs01819235

• Type: Ionized
• Formula: C₂₆H₂₃N₂O₇S-
• SMILES: S(Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(=O)[O-])C)(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C26H24N2O7S/c1-17-8-14-22(15-9-17)36(33,34)35-21-12-10-19(11-13-21)16-23(25(30)27-18(2)26(31)32)28-24(29)20-6-4-3-5-7-20/h3-16,18H,1-2H3,(H,27,30)(H,28,29)(H,31,32)/p-1/b23-16-/t18-/m1/s1

Potential Energy
Epot(MMFF94)=115.31 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.543 g/mol
• logS: -7.1976
• SlogP: 1.78822
• Reactive groups: 0

Topological Properties

• Globularity: 0.104729
• Sterimol/B1: 2.38669
• Sterimol/B2: 3.84311
• Sterimol/B3: 7.26743
• Sterimol/B4: 10.1143
• Sterimol/L: 20.0187

Surface and Volume Properties

• Accessible surface: 784.518
• Positive charged surface: 399.414
• Negative charged surface: 385.103
• Volume: 458.875
• Hydrophobic surface: 567.283
• Hydrophilic surface: 217.235

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0