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CHEMBLOCK-ZINC01066122

 MMsINC code: MMs00512620
Type: Neutral
Formula: C4H10O3S
SMILES:   S(=O)(CCO)CCO
InChI:   InChI=1/C4H10O3S/c5-1-3-8(7)4-2-6/h5-6H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.187 g/mol  logS: 0.55389  SlogP: -1.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548184  Sterimol/B1: 2.52661  Sterimol/B2: 2.77952  Sterimol/B3: 3.13091
  Sterimol/B4: 3.14496  Sterimol/L: 11.9997 
 
 Surface and Volume Properties
  Accessible surface: 321.271  Positive charged surface: 247.842  Negative charged surface: 73.4289  Volume: 123.125
  Hydrophobic surface: 182.609  Hydrophilic surface: 138.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.