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ENAMINE-ZINC03200030

 MMsINC code: MMs01304009
Type: Neutral
Formula: C13H9F2NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc(F)c(F)cc1
InChI:   InChI=1/C13H9F2NO4S/c14-11-5-4-10(7-12(11)15)21(19,20)16-9-3-1-2-8(6-9)13(17)18/h1-7,16H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.28 g/mol  logS: -3.60608  SlogP: 2.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262144  Sterimol/B1: 2.6636  Sterimol/B2: 3.42032  Sterimol/B3: 5.16688
  Sterimol/B4: 5.84692  Sterimol/L: 11.903 
 
 Surface and Volume Properties
  Accessible surface: 473.668  Positive charged surface: 213.266  Negative charged surface: 260.402  Volume: 242.625
  Hydrophobic surface: 297.062  Hydrophilic surface: 176.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01304010
ENAMINE-ZINC03200030