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ENAMINE-ZINC03375502

 MMsINC code: MMs01404031
Type: Neutral
Formula: C19H13F2N3O6S2
SMILES:   s1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cnc1NC(=O)\C=C\c1ccc(OC(
F)F)cc1
InChI:   InChI=1/C19H13F2N3O6S2/c20-18(21)30-14-6-1-12(2-7-14)3-10-16(25)23-19-22-11-17(31-19)32(28,29)15-8-4-13(5-9-15)24(26)27/h1-11,18H,(H,22,23,25)/b10-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.456 g/mol  logS: -6.53235  SlogP: 4.5573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472621  Sterimol/B1: 3.09214  Sterimol/B2: 3.54106  Sterimol/B3: 6.31136
  Sterimol/B4: 6.50329  Sterimol/L: 22.0189 
 
 Surface and Volume Properties
  Accessible surface: 699.658  Positive charged surface: 281.702  Negative charged surface: 417.956  Volume: 372.875
  Hydrophobic surface: 401.435  Hydrophilic surface: 298.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.