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CHEMBRIDGE-ZINC00957050

 MMsINC code: MMs00648697
Type: Neutral
Formula: C14H14F3NO5S
SMILES:   S(CC(OCC1OCCC1)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C14H14F3NO5S/c15-14(16,17)9-3-4-12(11(6-9)18(20)21)24-8-13(19)23-7-10-2-1-5-22-10/h3-4,6,10H,1-2,5,7-8H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.328 g/mol  logS: -5.35625  SlogP: 3.7394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181432  Sterimol/B1: 2.84348  Sterimol/B2: 3.0059  Sterimol/B3: 3.35088
  Sterimol/B4: 6.67484  Sterimol/L: 18.1695 
 
 Surface and Volume Properties
  Accessible surface: 574.232  Positive charged surface: 286.135  Negative charged surface: 288.097  Volume: 288.125
  Hydrophobic surface: 324.244  Hydrophilic surface: 249.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.