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MAYBRIDGE-ZINC00171290

 MMsINC code: MMs02146246
Type: Neutral
Formula: C10H10F3NO2S
SMILES:   S(C(C)C)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C10H10F3NO2S/c1-6(2)17-9-4-3-7(10(11,12)13)5-8(9)14(15)16/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.255 g/mol  logS: -4.90748  SlogP: 4.4256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066442  Sterimol/B1: 2.26477  Sterimol/B2: 2.9588  Sterimol/B3: 4.10918
  Sterimol/B4: 6.38506  Sterimol/L: 12.4393 
 
 Surface and Volume Properties
  Accessible surface: 419.062  Positive charged surface: 160.281  Negative charged surface: 258.781  Volume: 207.625
  Hydrophobic surface: 186.387  Hydrophilic surface: 232.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.