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PUBCHEM-ZINC05113780

 MMsINC code: MMs03201922
Type: Neutral
Formula: C6H9Cl2NO2S
SMILES:   Cl\C(\SCCC(N)C(O)=O)=C\Cl
InChI:   InChI=1/C6H9Cl2NO2S/c7-3-5(8)12-2-1-4(9)6(10)11/h3-4H,1-2,9H2,(H,10,11)/b5-3+/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=29.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.115 g/mol  logS: -2.39603  SlogP: 2.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619901  Sterimol/B1: 2.57286  Sterimol/B2: 2.60749  Sterimol/B3: 3.35877
  Sterimol/B4: 4.20876  Sterimol/L: 13.8642 
 
 Surface and Volume Properties
  Accessible surface: 404.69  Positive charged surface: 166.034  Negative charged surface: 238.656  Volume: 182.25
  Hydrophobic surface: 220.72  Hydrophilic surface: 183.97
 
 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.