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MAYBRIDGE-ZINC01040229

 MMsINC code: MMs02153643
Type: Neutral
Formula: C17H9F3N4O2S
SMILES:   s1cccc1-c1nn2c(N=C(C=C2C(F)(F)F)c2cc([N+](=O)[O-])ccc2)c1
InChI:   InChI=1/C17H9F3N4O2S/c18-17(19,20)15-8-12(10-3-1-4-11(7-10)24(25)26)21-16-9-13(22-23(15)16)14-5-2-6-27-14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.345 g/mol  logS: -6.86089  SlogP: 5.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00407916  Sterimol/B1: 2.63778  Sterimol/B2: 2.63936  Sterimol/B3: 4.92304
  Sterimol/B4: 6.47944  Sterimol/L: 17.3003 
 
 Surface and Volume Properties
  Accessible surface: 575.7  Positive charged surface: 181.639  Negative charged surface: 394.061  Volume: 306
  Hydrophobic surface: 367.982  Hydrophilic surface: 207.718
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.