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PUBCHEM-ZINC02569092

 MMsINC code: MMs02902427
Type: Neutral
Formula: C10H12ClNO3S
SMILES:   ClCC(=O)Nc1sc(cc1C(OCC)=O)C
InChI:   InChI=1/C10H12ClNO3S/c1-3-15-10(14)7-4-6(2)16-9(7)12-8(13)5-11/h4H,3,5H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=43.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.729 g/mol  logS: -3.33959  SlogP: 2.41052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0249933  Sterimol/B1: 2.38137  Sterimol/B2: 2.51212  Sterimol/B3: 3.3295
  Sterimol/B4: 7.21203  Sterimol/L: 14.6485 
 
 Surface and Volume Properties
  Accessible surface: 481.611  Positive charged surface: 267.515  Negative charged surface: 214.096  Volume: 224.625
  Hydrophobic surface: 319.637  Hydrophilic surface: 161.974
 
 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.