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KEYORGANICS-ZINC04092827

 MMsINC code: MMs02122648
Type: Neutral
Formula: C9H9F3N2O2S
SMILES:   s1cccc1C(NC(=O)C(F)(F)F)CC(=O)N
InChI:   InChI=1/C9H9F3N2O2S/c10-9(11,12)8(16)14-5(4-7(13)15)6-2-1-3-17-6/h1-3,5H,4H2,(H2,13,15)(H,14,16)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.243 g/mol  logS: -2.58115  SlogP: 1.8585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143569  Sterimol/B1: 2.72027  Sterimol/B2: 2.92035  Sterimol/B3: 3.97704
  Sterimol/B4: 7.1684  Sterimol/L: 11.7291 
 
 Surface and Volume Properties
  Accessible surface: 430.03  Positive charged surface: 175.379  Negative charged surface: 254.651  Volume: 203
  Hydrophobic surface: 184.153  Hydrophilic surface: 245.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.