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ENAMINE-ZINC06047775

 MMsINC code: MMs01650619
Type: Ionized
Formula: C18H11F3NO2S-
SMILES:   s1c2c(nc1/C(=C\c1cc(ccc1)C(F)(F)F)/CC(=O)[O-])cccc2
InChI:   InChI=1/C18H12F3NO2S/c19-18(20,21)13-5-3-4-11(9-13)8-12(10-16(23)24)17-22-14-6-1-2-7-15(14)25-17/h1-9H,10H2,(H,23,24)/p-1/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.351 g/mol  logS: -5.35344  SlogP: 4.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770791  Sterimol/B1: 2.8524  Sterimol/B2: 3.15425  Sterimol/B3: 4.59388
  Sterimol/B4: 7.1992  Sterimol/L: 16.8256 
 
 Surface and Volume Properties
  Accessible surface: 561.65  Positive charged surface: 227.116  Negative charged surface: 334.534  Volume: 301.5
  Hydrophobic surface: 364.654  Hydrophilic surface: 196.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01650618
ENAMINE-ZINC06047775