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ENAMINE-ZINC03238153

 MMsINC code: MMs01323201
Type: Neutral
Formula: C25H22N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChI:   InChI=1/C25H22N2O4S2/c1-27(33(29,30)25-12-7-17-32-25)20-13-15-21(16-14-20)31-18-24(28)26-23-11-6-5-10-22(23)19-8-3-2-4-9-19/h2-17H,18H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=156.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.593 g/mol  logS: -7.5605  SlogP: 5.2577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052095  Sterimol/B1: 3.37008  Sterimol/B2: 3.78255  Sterimol/B3: 5.01323
  Sterimol/B4: 8.07828  Sterimol/L: 19.3869 
 
 Surface and Volume Properties
  Accessible surface: 745.376  Positive charged surface: 379.932  Negative charged surface: 361.822  Volume: 430.75
  Hydrophobic surface: 649.277  Hydrophilic surface: 96.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.