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ACROSORGANICS-ZINC02140921

 MMsINC code: MMs00012870
Type: Neutral
Formula: C6H14O2S2
SMILES:   S(CCO)CCSCCO
InChI:   InChI=1/C6H14O2S2/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.308 g/mol  logS: -1.16922  SlogP: 0.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248125  Sterimol/B1: 2.37556  Sterimol/B2: 2.37569  Sterimol/B3: 2.50359
  Sterimol/B4: 3.31189  Sterimol/L: 16.1358 
 
 Surface and Volume Properties
  Accessible surface: 416.32  Positive charged surface: 309.948  Negative charged surface: 106.373  Volume: 174.625
  Hydrophobic surface: 244.085  Hydrophilic surface: 172.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.