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ENAMINE-ZINC02976542

 MMsINC code: MMs01288811
Type: Neutral
Formula: C9H9F4NO3S
SMILES:   S(OCC(F)(F)C(F)F)(=O)(=O)c1ccc(N)cc1
InChI:   InChI=1/C9H9F4NO3S/c10-8(11)9(12,13)5-17-18(15,16)7-3-1-6(14)2-4-7/h1-4,8H,5,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.233 g/mol  logS: -2.73246  SlogP: 2.7143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191899  Sterimol/B1: 2.538  Sterimol/B2: 3.99248  Sterimol/B3: 4.56559
  Sterimol/B4: 4.82184  Sterimol/L: 12.1809 
 
 Surface and Volume Properties
  Accessible surface: 427.484  Positive charged surface: 171.691  Negative charged surface: 255.793  Volume: 203.375
  Hydrophobic surface: 164.114  Hydrophilic surface: 263.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.