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ENAMINE-ZINC03248421

 MMsINC code: MMs01329220
Type: Neutral
Formula: C21H19F2N3O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NN\C(=C/C)\c1ccc(OC(F)F)cc1
InChI:   InChI=1/C21H19F2N3O4S2/c1-2-18(14-7-11-17(12-8-14)30-21(22)23)24-25-20(27)15-5-9-16(10-6-15)26-32(28,29)19-4-3-13-31-19/h2-13,21,24,26H,1H3,(H,25,27)/b18-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.528 g/mol  logS: -5.33603  SlogP: 4.8656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622576  Sterimol/B1: 2.51063  Sterimol/B2: 3.30696  Sterimol/B3: 5.7691
  Sterimol/B4: 6.05955  Sterimol/L: 21.6453 
 
 Surface and Volume Properties
  Accessible surface: 701.771  Positive charged surface: 325.413  Negative charged surface: 376.358  Volume: 399.625
  Hydrophobic surface: 466.612  Hydrophilic surface: 235.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.