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ENAMINE-ZINC03544173

 MMsINC code: MMs01499767
Type: Neutral
Formula: C25H24N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O)\C=C\c1ccccc1
InChI:   InChI=1/C25H24N2O5S/c1-19(21-10-6-3-7-11-21)26-24(28)18-32-25(29)22-12-14-23(15-13-22)27-33(30,31)17-16-20-8-4-2-5-9-20/h2-17,19,27H,18H2,1H3,(H,26,28)/b17-16+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.542 g/mol  logS: -5.91274  SlogP: 4.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296337  Sterimol/B1: 2.62087  Sterimol/B2: 4.33168  Sterimol/B3: 4.5451
  Sterimol/B4: 8.31225  Sterimol/L: 22.1626 
 
 Surface and Volume Properties
  Accessible surface: 785.748  Positive charged surface: 424.519  Negative charged surface: 361.229  Volume: 433.375
  Hydrophobic surface: 603.449  Hydrophilic surface: 182.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.