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ENAMINE-ZINC03217230

 MMsINC code: MMs01310903
Type: Neutral
Formula: C23H22N4O5S
SMILES:   S(=O)(=O)(NC=1C(=O)N(N(C)C=1C)c1ccccc1)c1cc(ccc1)C(=O)NCc1oc
cc1
InChI:   InChI=1/C23H22N4O5S/c1-16-21(23(29)27(26(16)2)18-9-4-3-5-10-18)25-33(30,31)20-12-6-8-17(14-20)22(28)24-15-19-11-7-13-32-19/h3-14,25H,15H2,1-2H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.518 g/mol  logS: -5.34489  SlogP: 2.8794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122041  Sterimol/B1: 2.80725  Sterimol/B2: 4.60396  Sterimol/B3: 6.05219
  Sterimol/B4: 8.95567  Sterimol/L: 17.922 
 
 Surface and Volume Properties
  Accessible surface: 733.771  Positive charged surface: 403.656  Negative charged surface: 330.115  Volume: 413.75
  Hydrophobic surface: 591.053  Hydrophilic surface: 142.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.