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CHEMBLOCK-ZINC04615006

 MMsINC code: MMs00561891
Type: Neutral
Formula: C10H11F3N2O4S
SMILES:   S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(NCCC)cc1
InChI:   InChI=1/C10H11F3N2O4S/c1-2-5-14-8-4-3-7(6-9(8)15(16)17)20(18,19)10(11,12)13/h3-4,6,14H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.268 g/mol  logS: -3.78019  SlogP: 3.1301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530475  Sterimol/B1: 2.70876  Sterimol/B2: 3.10096  Sterimol/B3: 3.45204
  Sterimol/B4: 6.5226  Sterimol/L: 15.0929 
 
 Surface and Volume Properties
  Accessible surface: 477.441  Positive charged surface: 186.219  Negative charged surface: 291.222  Volume: 231.375
  Hydrophobic surface: 207.987  Hydrophilic surface: 269.454
 
 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.