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PUBCHEM-ZINC05964792

 MMsINC code: MMs03465167
Type: Neutral
Formula: C6H10OS2
SMILES:   S1CC1CSC(=O)CC
InChI:   InChI=1/C6H10OS2/c1-2-6(7)9-4-5-3-8-5/h5H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.277 g/mol  logS: -2.31958  SlogP: 1.7716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.04459  Sterimol/B1: 2.38841  Sterimol/B2: 2.46237  Sterimol/B3: 3.69784
  Sterimol/B4: 3.72817  Sterimol/L: 12.5201 
 
 Surface and Volume Properties
  Accessible surface: 358.688  Positive charged surface: 192.014  Negative charged surface: 166.674  Volume: 152.125
  Hydrophobic surface: 214.578  Hydrophilic surface: 144.11
 
 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.