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PUBCHEM-ZINC02694919

 MMsINC code: MMs02911142
Type: Neutral
Formula: C13H14F3NO6S2
SMILES:   S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(SCC(OCCCC)=O)cc1
InChI:   InChI=1/C13H14F3NO6S2/c1-2-3-6-23-12(18)8-24-11-5-4-9(7-10(11)17(19)20)25(21,22)13(14,15)16/h4-5,7H,2-3,6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.382 g/mol  logS: -5.92852  SlogP: 3.7436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0208395  Sterimol/B1: 3.05702  Sterimol/B2: 3.26979  Sterimol/B3: 3.27877
  Sterimol/B4: 6.61892  Sterimol/L: 19.7289 
 
 Surface and Volume Properties
  Accessible surface: 595.421  Positive charged surface: 256.153  Negative charged surface: 339.267  Volume: 300.125
  Hydrophobic surface: 279.056  Hydrophilic surface: 316.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.