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KEYORGANICS-ZINC04023753

 MMsINC code: MMs02116420
Type: Neutral
Formula: C12H11FN2OS
SMILES:   S(Cc1cc(F)ccc1)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C12H11FN2OS/c1-8-5-11(16)15-12(14-8)17-7-9-3-2-4-10(13)6-9/h2-6H,7H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=2.94236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.297 g/mol  logS: -4.08348  SlogP: 2.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787931  Sterimol/B1: 2.0661  Sterimol/B2: 3.65709  Sterimol/B3: 3.82454
  Sterimol/B4: 6.40501  Sterimol/L: 14.4074 
 
 Surface and Volume Properties
  Accessible surface: 462.076  Positive charged surface: 244.184  Negative charged surface: 217.893  Volume: 222.625
  Hydrophobic surface: 335.513  Hydrophilic surface: 126.563
 
 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.