ANALYTICONDISCOVERY-ZINC04147950

MMsINC code: MMs00029214

• Type: Neutral
• Formula: C₃₁H₃₆N₄O₇S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)c1ccc(N(C)C)cc1)c1ccccc1
• InChI: InChI=1/C31H36N4O7S/c1-33(2)24-14-12-23(13-15-24)30(37)34-18-19-35(43(39,40)26-8-6-5-7-9-26)28(21-34)29(36)32-27(31(38)42-4)20-22-10-16-25(41-3)17-11-22/h5-17,27-28H,18-21H2,1-4H3,(H,32,36)/t27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=191.497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.716 g/mol
• logS: -5.66966
• SlogP: 2.17697
• Reactive groups: 0

Topological Properties

• Globularity: 0.158429
• Sterimol/B1: 2.69633
• Sterimol/B2: 4.70375
• Sterimol/B3: 7.32621
• Sterimol/B4: 8.66991
• Sterimol/L: 17.7745

Surface and Volume Properties

• Accessible surface: 843.443
• Positive charged surface: 611.483
• Negative charged surface: 231.96
• Volume: 562.125
• Hydrophobic surface: 739.707
• Hydrophilic surface: 103.736

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0