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ASINEX-ZINC00046068

 MMsINC code: MMs00064039
Type: Neutral
Formula: C14H11FN2O2S
SMILES:   S(C)c1ccc(cc1)\C=N\c1cc([N+](=O)[O-])ccc1F
InChI:   InChI=1/C14H11FN2O2S/c1-20-12-5-2-10(3-6-12)9-16-14-8-11(17(18)19)4-7-13(14)15/h2-9H,1H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.318 g/mol  logS: -5.41623  SlogP: 4.2064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224872  Sterimol/B1: 2.47013  Sterimol/B2: 3.25797  Sterimol/B3: 3.53914
  Sterimol/B4: 5.23139  Sterimol/L: 16.9891 
 
 Surface and Volume Properties
  Accessible surface: 504.877  Positive charged surface: 219.104  Negative charged surface: 285.772  Volume: 253
  Hydrophobic surface: 366.287  Hydrophilic surface: 138.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.