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PUBCHEM-ZINC05887425

MMsINC code: MMs03429760

Type: Neutral
Formula: C4H9ClS2
SMILES:   ClC(CS)(CS)C
InChI:   InChI=1/C4H9ClS2/c1-4(5,2-6)3-7/h6-7H,2-3H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.701 g/mol  logS: -2.65995  SlogP: 2.2634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186644  Sterimol/B1: 2.01974  Sterimol/B2: 2.57427  Sterimol/B3: 4.39955
  Sterimol/B4: 4.65007  Sterimol/L: 10.08 
 
 Surface and Volume Properties
  Accessible surface: 314.091  Positive charged surface: 163.23  Negative charged surface: 150.861  Volume: 135.75
  Hydrophobic surface: 163.23  Hydrophilic surface: 150.861
 
 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.