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ENAMINE-ZINC02643874

 MMsINC code: MMs01270709
Type: Neutral
Formula: C21H20N6O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)COc2ncnc3n(ncc23)-c2ccccc2)cc1
InChI:   InChI=1/C21H20N6O4S/c1-26(2)32(29,30)17-10-8-15(9-11-17)25-19(28)13-31-21-18-12-24-27(20(18)22-14-23-21)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=106.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.495 g/mol  logS: -5.32446  SlogP: 2.0833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157847  Sterimol/B1: 3.13435  Sterimol/B2: 4.34581  Sterimol/B3: 4.42895
  Sterimol/B4: 4.65423  Sterimol/L: 23.9336 
 
 Surface and Volume Properties
  Accessible surface: 738.377  Positive charged surface: 485.468  Negative charged surface: 247.345  Volume: 399.375
  Hydrophobic surface: 560.412  Hydrophilic surface: 177.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.