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ENAMINE-ZINC03288111

 MMsINC code: MMs01351650
Type: Neutral
Formula: C23H25N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)COC(=O)CCc2c3c([nH]c2)cccc3)c
c1
InChI:   InChI=1/C23H25N3O6S/c27-22(16-32-23(28)10-5-17-15-24-21-4-2-1-3-20(17)21)25-18-6-8-19(9-7-18)33(29,30)26-11-13-31-14-12-26/h1-4,6-9,15,24H,5,10-14,16H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.534 g/mol  logS: -4.20137  SlogP: 2.30327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0380375  Sterimol/B1: 2.46607  Sterimol/B2: 4.32977  Sterimol/B3: 4.60669
  Sterimol/B4: 6.87958  Sterimol/L: 23.904 
 
 Surface and Volume Properties
  Accessible surface: 779.973  Positive charged surface: 494.071  Negative charged surface: 280.931  Volume: 422
  Hydrophobic surface: 574.801  Hydrophilic surface: 205.172
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.