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SIAL-ZINC04537679

 MMsINC code: MMs03919484
Type: Neutral
Formula: C6H10O2S2
SMILES:   S(CC(=O)C)C(=S)OCC
InChI:   InChI=1/C6H10O2S2/c1-3-8-6(9)10-4-5(2)7/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.276 g/mol  logS: -2.96575  SlogP: 1.63  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0255981  Sterimol/B1: 2.37535  Sterimol/B2: 2.37545  Sterimol/B3: 3.24038
  Sterimol/B4: 4.33489  Sterimol/L: 13.3914 
 
 Surface and Volume Properties
  Accessible surface: 378.576  Positive charged surface: 207.783  Negative charged surface: 170.793  Volume: 161.75
  Hydrophobic surface: 210.727  Hydrophilic surface: 167.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.