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ENAMINE-ZINC03560504

 MMsINC code: MMs01508714
Type: Neutral
Formula: C25H27N3O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C25H27N3O4S/c1-19-10-12-21(13-11-19)27(2)33(30,31)22-7-5-6-20(18-22)25(29)26-23-8-3-4-9-24(23)28-14-16-32-17-15-28/h3-13,18H,14-17H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.574 g/mol  logS: -5.7851  SlogP: 3.90902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113237  Sterimol/B1: 2.06337  Sterimol/B2: 3.843  Sterimol/B3: 5.48867
  Sterimol/B4: 9.75461  Sterimol/L: 16.6963 
 
 Surface and Volume Properties
  Accessible surface: 746.268  Positive charged surface: 478.749  Negative charged surface: 267.519  Volume: 436
  Hydrophobic surface: 644.979  Hydrophilic surface: 101.289
 
 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.