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IBS-ZINC02233966

 MMsINC code: MMs01811148
Type: Neutral
Formula: C13H12ClFN2OS
SMILES:   ClCCC(=O)Nc1sc(cn1)Cc1ccc(F)cc1
InChI:   InChI=1/C13H12ClFN2OS/c14-6-5-12(18)17-13-16-8-11(19-13)7-9-1-3-10(15)4-2-9/h1-4,8H,5-7H2,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=32.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.769 g/mol  logS: -3.95637  SlogP: 3.44037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0895168  Sterimol/B1: 3.09174  Sterimol/B2: 3.23331  Sterimol/B3: 4.68959
  Sterimol/B4: 4.91439  Sterimol/L: 16.7768 
 
 Surface and Volume Properties
  Accessible surface: 512.824  Positive charged surface: 273.744  Negative charged surface: 239.081  Volume: 256.75
  Hydrophobic surface: 374.791  Hydrophilic surface: 138.033
 
 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.