ENAMINE-ZINC03358826

MMsINC code: MMs01394579

• Type: Ionized
• Formula: C₂₁H₂₁N₂O₈S₂-
• SMILES: S(=O)(=O)(N1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1)c1ccc(cc1)\C=C\C(=O)[O-]
• InChI: InChI=1/C21H22N2O8S2/c24-21(25)8-3-16-1-4-17(5-2-16)32(26,27)22-9-11-23(12-10-22)33(28,29)18-6-7-19-20(15-18)31-14-13-30-19/h1-8,15H,9-14H2,(H,24,25)/p-1/b8-3+

Potential Energy
Epot(MMFF94)=54.4254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.537 g/mol
• logS: -4.14045
• SlogP: -0.0839
• Reactive groups: 0

Topological Properties

• Globularity: 0.0887833
• Sterimol/B1: 3.28357
• Sterimol/B2: 4.44267
• Sterimol/B3: 5.29418
• Sterimol/B4: 6.42067
• Sterimol/L: 20.9518

Surface and Volume Properties

• Accessible surface: 708.44
• Positive charged surface: 389.229
• Negative charged surface: 319.211
• Volume: 409.25
• Hydrophobic surface: 447.756
• Hydrophilic surface: 260.684

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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