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APOLLO-ZINC00081896

 MMsINC code: MMs00042446
Type: Neutral
Formula: C12H10FNO2S
SMILES:   s1c(cc(N)c1C(OC)=O)-c1ccc(F)cc1
InChI:   InChI=1/C12H10FNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3

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Potential Energy
Epot(MMFF94)=44.0472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.281 g/mol  logS: -3.98432  SlogP: 2.923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00453564  Sterimol/B1: 2.37447  Sterimol/B2: 2.37592  Sterimol/B3: 2.70105
  Sterimol/B4: 6.27646  Sterimol/L: 14.7444 
 
 Surface and Volume Properties
  Accessible surface: 448.523  Positive charged surface: 252.57  Negative charged surface: 195.952  Volume: 220.875
  Hydrophobic surface: 360.258  Hydrophilic surface: 88.265
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.