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ENAMINE-ZINC02637059

 MMsINC code: MMs01266346
Type: Neutral
Formula: C28H33N3O5S
SMILES:   S(=O)(=O)(NCC(=O)NNC(=O)c1ccc(cc1)COc1ccc(cc1)C(C)(C)C)c1cc(
C)c(cc1)C
InChI:   InChI=1/C28H33N3O5S/c1-19-6-15-25(16-20(19)2)37(34,35)29-17-26(32)30-31-27(33)22-9-7-21(8-10-22)18-36-24-13-11-23(12-14-24)28(3,4)5/h6-16,29H,17-18H2,1-5H3,(H,30,32)(H,31,33)

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Potential Energy
Epot(MMFF94)=133.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.654 g/mol  logS: -8.23352  SlogP: 4.18584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207326  Sterimol/B1: 2.57395  Sterimol/B2: 2.95489  Sterimol/B3: 5.49874
  Sterimol/B4: 7.12922  Sterimol/L: 28.0662 
 
 Surface and Volume Properties
  Accessible surface: 889.443  Positive charged surface: 508.403  Negative charged surface: 381.04  Volume: 497.125
  Hydrophobic surface: 640.024  Hydrophilic surface: 249.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.