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ENAMINE-ZINC05053204

 MMsINC code: MMs01579436
Type: Neutral
Formula: C9H10F2N2O4S
SMILES:   S(=O)(=O)(C(F)F)c1cc([N+](=O)[O-])c(NCC)cc1
InChI:   InChI=1/C9H10F2N2O4S/c1-2-12-7-4-3-6(5-8(7)13(14)15)18(16,17)9(10)11/h3-5,9,12H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.251 g/mol  logS: -2.52334  SlogP: 2.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652135  Sterimol/B1: 3.01619  Sterimol/B2: 3.22732  Sterimol/B3: 3.46931
  Sterimol/B4: 5.85846  Sterimol/L: 13.478 
 
 Surface and Volume Properties
  Accessible surface: 442.46  Positive charged surface: 189.4  Negative charged surface: 253.059  Volume: 210.375
  Hydrophobic surface: 196.399  Hydrophilic surface: 246.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.