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PUBCHEM-ZINC05972835

 MMsINC code: MMs03468357
Type: Neutral
Formula: C7H12OS2
SMILES:   S1CC1CSC(=O)CCC
InChI:   InChI=1/C7H12OS2/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.304 g/mol  logS: -2.8348  SlogP: 2.1617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368096  Sterimol/B1: 2.38838  Sterimol/B2: 2.95962  Sterimol/B3: 3.22059
  Sterimol/B4: 3.69912  Sterimol/L: 13.6507 
 
 Surface and Volume Properties
  Accessible surface: 387.76  Positive charged surface: 218.9  Negative charged surface: 168.861  Volume: 169.625
  Hydrophobic surface: 243.077  Hydrophilic surface: 144.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.