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PUBCHEM-ZINC06096084

 MMsINC code: MMs03542186
Type: Neutral
Formula: C10H7Cl3OS
SMILES:   ClC(Cl)(Cl)S(=O)C=C=Cc1ccccc1
InChI:   InChI=1/C10H7Cl3OS/c11-10(12,13)15(14)8-4-7-9-5-2-1-3-6-9/h1-3,5-8H/t4-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.59 g/mol  logS: -4.24233  SlogP: 4.3087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422074  Sterimol/B1: 3.01635  Sterimol/B2: 3.01642  Sterimol/B3: 3.46902
  Sterimol/B4: 5.20547  Sterimol/L: 14.0996 
 
 Surface and Volume Properties
  Accessible surface: 460.524  Positive charged surface: 139.951  Negative charged surface: 320.573  Volume: 223.75
  Hydrophobic surface: 247.492  Hydrophilic surface: 213.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.