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ENAMINE-ZINC02626868

 MMsINC code: MMs01259408
Type: Neutral
Formula: C14H13FN2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])c(F)cc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C14H13FN2O4S/c1-9-3-5-12(7-10(9)2)22(20,21)16-11-4-6-13(15)14(8-11)17(18)19/h3-8,16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.332 g/mol  logS: -5.07977  SlogP: 3.15154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255433  Sterimol/B1: 3.41955  Sterimol/B2: 4.16034  Sterimol/B3: 4.80257
  Sterimol/B4: 6.97978  Sterimol/L: 12.523 
 
 Surface and Volume Properties
  Accessible surface: 506.02  Positive charged surface: 225.716  Negative charged surface: 280.304  Volume: 268
  Hydrophobic surface: 346.916  Hydrophilic surface: 159.104
 
 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.