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OAKWOOD-ZINC04290618

 MMsINC code: MMs02551191
Type: Neutral
Formula: C12H11FN2O2S
SMILES:   s1cc(nc1Nc1cc(F)ccc1)C(OCC)=O
InChI:   InChI=1/C12H11FN2O2S/c1-2-17-11(16)10-7-18-12(15-10)14-9-5-3-4-8(13)6-9/h3-7H,2H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=54.4894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.296 g/mol  logS: -3.63341  SlogP: 3.2025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022996  Sterimol/B1: 2.46713  Sterimol/B2: 2.47398  Sterimol/B3: 3.12404
  Sterimol/B4: 6.05623  Sterimol/L: 16.2618 
 
 Surface and Volume Properties
  Accessible surface: 483.765  Positive charged surface: 269.173  Negative charged surface: 214.592  Volume: 231.625
  Hydrophobic surface: 368.669  Hydrophilic surface: 115.096
 
 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.