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KEYORGANICS-ZINC03028638

 MMsINC code: MMs02111335
Type: Neutral
Formula: C16H13F3N2O3S
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)c1ccc(cc1[N+](=O)[O-])\C=N\OC
InChI:   InChI=1/C16H13F3N2O3S/c1-24-20-9-11-5-6-15(14(8-11)21(22)23)25-10-12-3-2-4-13(7-12)16(17,18)19/h2-9H,10H2,1H3/b20-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.351 g/mol  logS: -6.25462  SlogP: 5.4641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597307  Sterimol/B1: 2.06309  Sterimol/B2: 4.00698  Sterimol/B3: 4.41563
  Sterimol/B4: 8.41439  Sterimol/L: 18.8448 
 
 Surface and Volume Properties
  Accessible surface: 604.425  Positive charged surface: 289.222  Negative charged surface: 315.203  Volume: 305
  Hydrophobic surface: 366.075  Hydrophilic surface: 238.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.