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ENAMINE-ZINC03509450

 MMsINC code: MMs01481825
Type: Neutral
Formula: C21H25N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1cc(C(OCC(=O)Nc2ccccc2)=O)c(N2CCCC2)cc1
InChI:   InChI=1/C21H25N3O5S/c1-23(2)30(27,28)17-10-11-19(24-12-6-7-13-24)18(14-17)21(26)29-15-20(25)22-16-8-4-3-5-9-16/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=151.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.513 g/mol  logS: -4.15639  SlogP: 2.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044824  Sterimol/B1: 2.46563  Sterimol/B2: 2.7788  Sterimol/B3: 4.70381
  Sterimol/B4: 10.925  Sterimol/L: 17.9267 
 
 Surface and Volume Properties
  Accessible surface: 719.462  Positive charged surface: 495.919  Negative charged surface: 223.543  Volume: 398.5
  Hydrophobic surface: 576.335  Hydrophilic surface: 143.127
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.