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ENAMINE-ZINC03244234

 MMsINC code: MMs01326603
Type: Neutral
Formula: C32H28N2O6S
SMILES:   S(=O)(=O)(N1CCc2c(cccc2)C1CC(OCC(=O)Nc1ccccc1C(=O)c1ccccc1)=
O)c1ccccc1
InChI:   InChI=1/C32H28N2O6S/c35-30(33-28-18-10-9-17-27(28)32(37)24-12-3-1-4-13-24)22-40-31(36)21-29-26-16-8-7-11-23(26)19-20-34(29)41(38,39)25-14-5-2-6-15-25/h1-18,29H,19-22H2,(H,33,35)/t29-/m1/s1

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Potential Energy
Epot(MMFF94)=189.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.65 g/mol  logS: -7.60954  SlogP: 4.87317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0914374  Sterimol/B1: 2.55412  Sterimol/B2: 3.62599  Sterimol/B3: 5.3674
  Sterimol/B4: 9.98915  Sterimol/L: 18.5354 
 
 Surface and Volume Properties
  Accessible surface: 848.221  Positive charged surface: 462.886  Negative charged surface: 385.334  Volume: 517.25
  Hydrophobic surface: 724.889  Hydrophilic surface: 123.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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
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Ions/Tautomers related molecules: no related molecules available.