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NCID-ZINC04428266

 MMsINC code: MMs02386701
Type: Neutral
Formula: C6H15O3S+
SMILES:   [S+](CCO)(CCO)CCO
InChI:   InChI=1/C6H15O3S/c7-1-4-10(5-2-8)6-3-9/h7-9H,1-6H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.09053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.249 g/mol  logS: 0.15558  SlogP: -1.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138052  Sterimol/B1: 2.81773  Sterimol/B2: 2.87403  Sterimol/B3: 3.07348
  Sterimol/B4: 5.69597  Sterimol/L: 11.9912 
 
 Surface and Volume Properties
  Accessible surface: 367.435  Positive charged surface: 287.814  Negative charged surface: 79.6211  Volume: 161.75
  Hydrophobic surface: 189.686  Hydrophilic surface: 177.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.