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ENAMINE-ZINC03441393

 MMsINC code: MMs01444288
Type: Neutral
Formula: C23H22N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)COC(=O)c2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C23H22N2O5S/c26-22(16-30-23(27)21-9-5-7-17-6-1-2-8-20(17)21)24-18-10-12-19(13-11-18)31(28,29)25-14-3-4-15-25/h1-2,5-13H,3-4,14-16H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -6.10686  SlogP: 3.4198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312209  Sterimol/B1: 3.4633  Sterimol/B2: 3.71401  Sterimol/B3: 5.08262
  Sterimol/B4: 5.86888  Sterimol/L: 22.673 
 
 Surface and Volume Properties
  Accessible surface: 726.692  Positive charged surface: 423.615  Negative charged surface: 292.006  Volume: 398.375
  Hydrophobic surface: 591.759  Hydrophilic surface: 134.933
 
 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.