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PUBCHEM-ZINC02569091

 MMsINC code: MMs02902426
Type: Neutral
Formula: C10H12ClNO3S
SMILES:   ClCC(=O)Nc1sc(cc1C(OC)=O)CC
InChI:   InChI=1/C10H12ClNO3S/c1-3-6-4-7(10(14)15-2)9(16-6)12-8(13)5-11/h4H,3,5H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=44.2337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.729 g/mol  logS: -3.21415  SlogP: 2.27437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527354  Sterimol/B1: 2.0548  Sterimol/B2: 3.42597  Sterimol/B3: 4.6831
  Sterimol/B4: 7.97347  Sterimol/L: 12.8818 
 
 Surface and Volume Properties
  Accessible surface: 473.933  Positive charged surface: 292.468  Negative charged surface: 181.465  Volume: 224.75
  Hydrophobic surface: 308.655  Hydrophilic surface: 165.278
 
 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.