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ENAMINE-ZINC03360468

 MMsINC code: MMs01395568
Type: Neutral
Formula: C8H9FN2O4S
SMILES:   S(=O)(=O)(NNC(OC)=O)c1ccc(F)cc1
InChI:   InChI=1/C8H9FN2O4S/c1-15-8(12)10-11-16(13,14)7-4-2-6(9)3-5-7/h2-5,11H,1H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -2.16179  SlogP: 0.375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660843  Sterimol/B1: 2.68834  Sterimol/B2: 3.80799  Sterimol/B3: 4.05691
  Sterimol/B4: 4.65315  Sterimol/L: 13.6953 
 
 Surface and Volume Properties
  Accessible surface: 422.668  Positive charged surface: 229.355  Negative charged surface: 193.313  Volume: 193.75
  Hydrophobic surface: 273.628  Hydrophilic surface: 149.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.