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ENAMINE-ZINC02659615

 MMsINC code: MMs01281309
Type: Neutral
Formula: C26H22N4O4S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)\C=C\c2cn(nc2-c2ccccc2)-c2cccc
c2)cc1
InChI:   InChI=1/C26H22N4O4S/c1-19(31)29-35(33,34)24-15-13-22(14-16-24)27-25(32)17-12-21-18-30(23-10-6-3-7-11-23)28-26(21)20-8-4-2-5-9-20/h2-18H,1H3,(H,27,32)(H,29,31)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.552 g/mol  logS: -6.84232  SlogP: 4.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229401  Sterimol/B1: 2.45771  Sterimol/B2: 5.33102  Sterimol/B3: 6.26223
  Sterimol/B4: 8.0244  Sterimol/L: 21.5512 
 
 Surface and Volume Properties
  Accessible surface: 791.458  Positive charged surface: 390.752  Negative charged surface: 400.706  Volume: 444.875
  Hydrophobic surface: 608.154  Hydrophilic surface: 183.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.