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KEYORGANICS-ZINC01393181

 MMsINC code: MMs02101198
Type: Neutral
Formula: C18H13FN2O3S2
SMILES:   s1ccc(SCc2ccc([N+](=O)[O-])cc2)c1C(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C18H13FN2O3S2/c19-13-3-5-14(6-4-13)20-18(22)17-16(9-10-25-17)26-11-12-1-7-15(8-2-12)21(23)24/h1-10H,11H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.443 g/mol  logS: -7.03605  SlogP: 5.6064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482491  Sterimol/B1: 2.44311  Sterimol/B2: 4.89522  Sterimol/B3: 5.16859
  Sterimol/B4: 7.07945  Sterimol/L: 17.5261 
 
 Surface and Volume Properties
  Accessible surface: 617.544  Positive charged surface: 255.776  Negative charged surface: 361.768  Volume: 326.875
  Hydrophobic surface: 477.612  Hydrophilic surface: 139.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.