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ENAMINE-ZINC03346378

 MMsINC code: MMs01386578
Type: Neutral
Formula: C14H15ClN2OS
SMILES:   ClC(C(=O)Nc1sc(cn1)Cc1ccc(cc1)C)C
InChI:   InChI=1/C14H15ClN2OS/c1-9-3-5-11(6-4-9)7-12-8-16-14(19-12)17-13(18)10(2)15/h3-6,8,10H,7H2,1-2H3,(H,16,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=50.0867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.806 g/mol  logS: -4.5806  SlogP: 4.02799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730133  Sterimol/B1: 2.99036  Sterimol/B2: 3.33501  Sterimol/B3: 4.155
  Sterimol/B4: 6.31061  Sterimol/L: 17.0823 
 
 Surface and Volume Properties
  Accessible surface: 540.935  Positive charged surface: 296.156  Negative charged surface: 244.779  Volume: 273.125
  Hydrophobic surface: 393.134  Hydrophilic surface: 147.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.