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PUBCHEM-ZINC03873570

 MMsINC code: MMs03081973
Type: Neutral
Formula: C21H27N3O8S2
SMILES:   S(=O)(=O)(N1CC(CN(S(=O)(=O)c2ccc(OC)cc2)C1C(=O)NO)(C)C)c1ccc
(OC)cc1
InChI:   InChI=1/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=94.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.592 g/mol  logS: -3.82393  SlogP: 1.2567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167428  Sterimol/B1: 3.38025  Sterimol/B2: 4.36563  Sterimol/B3: 5.42319
  Sterimol/B4: 6.69177  Sterimol/L: 19.2086 
 
 Surface and Volume Properties
  Accessible surface: 687.356  Positive charged surface: 427.162  Negative charged surface: 260.195  Volume: 436.625
  Hydrophobic surface: 467.09  Hydrophilic surface: 220.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.