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PUBCHEM-ZINC06437259

 MMsINC code: MMs03727724
Type: Neutral
Formula: C7H12O2S2
SMILES:   S(C(CSC(=O)C)C)C(=O)C
InChI:   InChI=1/C7H12O2S2/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.303 g/mol  logS: -2.69085  SlogP: 1.9343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485387  Sterimol/B1: 2.35356  Sterimol/B2: 2.57994  Sterimol/B3: 2.99202
  Sterimol/B4: 5.91272  Sterimol/L: 12.9839 
 
 Surface and Volume Properties
  Accessible surface: 397.413  Positive charged surface: 225.257  Negative charged surface: 172.156  Volume: 177.875
  Hydrophobic surface: 255.753  Hydrophilic surface: 141.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.