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ENAMINE-ZINC03353212

 MMsINC code: MMs01390933
Type: Neutral
Formula: C26H24N2O4S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C26H24N2O4S/c29-26(18-25(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28-22-13-15-24(16-14-22)33(30,31)27-19-23-12-7-17-32-23/h1-17,25,27H,18-19H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.554 g/mol  logS: -6.29817  SlogP: 5.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063962  Sterimol/B1: 2.55248  Sterimol/B2: 3.54084  Sterimol/B3: 5.25095
  Sterimol/B4: 8.42902  Sterimol/L: 21.7817 
 
 Surface and Volume Properties
  Accessible surface: 768.302  Positive charged surface: 404.685  Negative charged surface: 363.617  Volume: 430.25
  Hydrophobic surface: 639.523  Hydrophilic surface: 128.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.