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KEYORGANICS-ZINC01405294

 MMsINC code: MMs02108970
Type: Neutral
Formula: C11H8F2N2OS
SMILES:   S(C(F)F)c1nc(ccn1)-c1ccccc1O
InChI:   InChI=1/C11H8F2N2OS/c12-10(13)17-11-14-6-5-8(15-11)7-3-1-2-4-9(7)16/h1-6,10,16H

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Potential Energy
Epot(MMFF94)=34.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.26 g/mol  logS: -4.02798  SlogP: 3.5838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127119  Sterimol/B1: 2.62676  Sterimol/B2: 2.64854  Sterimol/B3: 3.50721
  Sterimol/B4: 4.91537  Sterimol/L: 13.9166 
 
 Surface and Volume Properties
  Accessible surface: 429.232  Positive charged surface: 215.579  Negative charged surface: 208.118  Volume: 209.5
  Hydrophobic surface: 256.62  Hydrophilic surface: 172.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.