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ENAMINE-ZINC02640983

 MMsINC code: MMs01269022
Type: Neutral
Formula: C22H15N3O5S
SMILES:   s1cc(c2c1N=C(NC2=O)COC(=O)\C=C/c1ccc([N+](=O)[O-])cc1)-c1ccc
cc1
InChI:   InChI=1/C22H15N3O5S/c26-19(11-8-14-6-9-16(10-7-14)25(28)29)30-12-18-23-21(27)20-17(13-31-22(20)24-18)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,23,24,27)/b11-8-

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Potential Energy
Epot(MMFF94)=121.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.444 g/mol  logS: -8.05496  SlogP: 4.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254107  Sterimol/B1: 3.30173  Sterimol/B2: 3.42824  Sterimol/B3: 3.77136
  Sterimol/B4: 6.88671  Sterimol/L: 20.826 
 
 Surface and Volume Properties
  Accessible surface: 684.202  Positive charged surface: 327.983  Negative charged surface: 356.219  Volume: 375.125
  Hydrophobic surface: 509.269  Hydrophilic surface: 174.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.