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ENAMINE-ZINC06423553

 MMsINC code: MMs01663118
Type: Neutral
Formula: C14H11F2NO3S
SMILES:   s1cc(cc1)CC(OCC(=O)Nc1cc(F)ccc1F)=O
InChI:   InChI=1/C14H11F2NO3S/c15-10-1-2-11(16)12(6-10)17-13(18)7-20-14(19)5-9-3-4-21-8-9/h1-4,6,8H,5,7H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.308 g/mol  logS: -4.06822  SlogP: 2.75067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.031454  Sterimol/B1: 3.33053  Sterimol/B2: 3.6118  Sterimol/B3: 3.68036
  Sterimol/B4: 4.73637  Sterimol/L: 17.8481 
 
 Surface and Volume Properties
  Accessible surface: 535.044  Positive charged surface: 264.057  Negative charged surface: 270.987  Volume: 257
  Hydrophobic surface: 454.444  Hydrophilic surface: 80.6
 
 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.