PUBCHEM-ZINC02825736

MMsINC code: MMs02932862

• Type: Ionized
• Formula: C₁₈H₁₉N₂O₆S-
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(NC(OCC)=O)cc1
• InChI: InChI=1/C18H20N2O6S/c1-2-26-18(23)19-14-8-10-15(11-9-14)27(24,25)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16,20H,2,12H2,1H3,(H,19,23)(H,21,22)/p-1/t16-/m1/s1

Potential Energy
Epot(MMFF94)=26.5288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.424 g/mol
• logS: -3.91464
• SlogP: 0.89447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0937032
• Sterimol/B1: 3.92221
• Sterimol/B2: 4.0479
• Sterimol/B3: 4.6504
• Sterimol/B4: 5.50908
• Sterimol/L: 17.6264

Surface and Volume Properties

• Accessible surface: 592.034
• Positive charged surface: 332.312
• Negative charged surface: 259.722
• Volume: 348.125
• Hydrophobic surface: 371.349
• Hydrophilic surface: 220.685

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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