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PUBCHEM-ZINC06031997

 MMsINC code: MMs03504673
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.658 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: 0.128861  Sterimol/B1: 2.19412  Sterimol/B2: 2.49887  Sterimol/B3: 4.37691
  Sterimol/B4: 5.37662  Sterimol/L: 13.1252 
 
 Surface and Volume Properties
  Accessible surface: 391.944  Positive charged surface: 163.329  Negative charged surface: 228.616  Volume: 182.125
  Hydrophobic surface: 214.944  Hydrophilic surface: 177
 
 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.