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PUBCHEM-ZINC05526480

 MMsINC code: MMs03297643
Type: Neutral
Formula: C9H10ClNO3S
SMILES:   ClCCC(=O)Nc1sccc1C(OC)=O
InChI:   InChI=1/C9H10ClNO3S/c1-14-9(13)6-3-5-15-8(6)11-7(12)2-4-10/h3,5H,2,4H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=29.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.702 g/mol  logS: -2.58091  SlogP: 2.1021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0190683  Sterimol/B1: 2.02459  Sterimol/B2: 2.37566  Sterimol/B3: 2.37702
  Sterimol/B4: 7.54413  Sterimol/L: 14.4195 
 
 Surface and Volume Properties
  Accessible surface: 441.885  Positive charged surface: 246.056  Negative charged surface: 195.83  Volume: 206.125
  Hydrophobic surface: 300.724  Hydrophilic surface: 141.161
 
 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.