ENAMINE-ZINC03415956

MMsINC code: MMs01428790

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₇S
• SMILES: S(=O)(=O)(NC(C(C)C)C(OCC(=O)NC(C)c1ccccc1)=O)c1cc2OCCOc2cc1
• InChI: InChI=1/C23H28N2O7S/c1-15(2)22(23(27)32-14-21(26)24-16(3)17-7-5-4-6-8-17)25-33(28,29)18-9-10-19-20(13-18)31-12-11-30-19/h4-10,13,15-16,22,25H,11-12,14H2,1-3H3,(H,24,26)/t16-,22+/m1/s1

Potential Energy
Epot(MMFF94)=83.7651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.55 g/mol
• logS: -4.87906
• SlogP: 2.2768
• Reactive groups: 0

Topological Properties

• Globularity: 0.103042
• Sterimol/B1: 2.86494
• Sterimol/B2: 3.28422
• Sterimol/B3: 5.67528
• Sterimol/B4: 11.0141
• Sterimol/L: 18.0485

Surface and Volume Properties

• Accessible surface: 763.409
• Positive charged surface: 479.868
• Negative charged surface: 283.541
• Volume: 431.625
• Hydrophobic surface: 565.969
• Hydrophilic surface: 197.44

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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