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PUBCHEM-ZINC06096467

 MMsINC code: MMs03542561
Type: Neutral
Formula: C9H8Cl2S
SMILES:   Cl\C(\SCc1ccccc1)=C\Cl
InChI:   InChI=1/C9H8Cl2S/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-6H,7H2/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.135 g/mol  logS: -4.27496  SlogP: 4.6805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754182  Sterimol/B1: 3.06176  Sterimol/B2: 3.61747  Sterimol/B3: 3.61803
  Sterimol/B4: 4.07099  Sterimol/L: 14.0111 
 
 Surface and Volume Properties
  Accessible surface: 407.978  Positive charged surface: 149.947  Negative charged surface: 258.032  Volume: 192
  Hydrophobic surface: 366.688  Hydrophilic surface: 41.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.