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PUBCHEM-ZINC06031998

 MMsINC code: MMs03504674
Type: Neutral
Formula: C6H9Cl2NO2S
SMILES:   Cl\C(\SCC(N)(C(O)=O)C)=C/Cl
InChI:   InChI=1/C6H9Cl2NO2S/c1-6(9,5(10)11)3-12-4(8)2-7/h2H,3,9H2,1H3,(H,10,11)/b4-2-/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=42.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.115 g/mol  logS: -2.52147  SlogP: 2.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134084  Sterimol/B1: 2.44103  Sterimol/B2: 2.49098  Sterimol/B3: 4.39077
  Sterimol/B4: 5.55995  Sterimol/L: 12.0572 
 
 Surface and Volume Properties
  Accessible surface: 392.361  Positive charged surface: 163.277  Negative charged surface: 229.084  Volume: 183.125
  Hydrophobic surface: 223.947  Hydrophilic surface: 168.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.