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PUBCHEM-ZINC06904833

 MMsINC code: MMs03895617
Type: Neutral
Formula: C17H15F3N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc([N+](=O)[O-])cc1)CC=C)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H15F3N2O4S/c1-2-10-21(12-13-6-8-15(9-7-13)22(23)24)27(25,26)16-5-3-4-14(11-16)17(18,19)20/h2-9,11H,1,10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.377 g/mol  logS: -5.40935  SlogP: 4.5684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666746  Sterimol/B1: 2.097  Sterimol/B2: 3.21764  Sterimol/B3: 4.29932
  Sterimol/B4: 7.70859  Sterimol/L: 17.3543 
 
 Surface and Volume Properties
  Accessible surface: 572.68  Positive charged surface: 220.782  Negative charged surface: 351.898  Volume: 324.625
  Hydrophobic surface: 312.68  Hydrophilic surface: 260
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.