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SIAL-ZINC04530301

 MMsINC code: MMs03917513
Type: Neutral
Formula: C3H8O2S2
SMILES:   S(S)(=O)(=O)CCC
InChI:   InChI=1/C3H8O2S2/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.45663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.227 g/mol  logS: -1.33107  SlogP: 0.656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113869  Sterimol/B1: 3.02656  Sterimol/B2: 3.04673  Sterimol/B3: 3.04678
  Sterimol/B4: 3.11788  Sterimol/L: 10.2539 
 
 Surface and Volume Properties
  Accessible surface: 296.991  Positive charged surface: 147.671  Negative charged surface: 149.32  Volume: 116.625
  Hydrophobic surface: 154.724  Hydrophilic surface: 142.267
 
 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.