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PUBCHEM-ZINC03869978

 MMsINC code: MMs03079119
Type: Neutral
Formula: C2H7NO2S
SMILES:   [SH](=O)(=O)CCN
InChI:   InChI=1/C2H7NO2S/c3-1-2-6(4)5/h6H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.12283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.149 g/mol  logS: -0.0044  SlogP: -1.4435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147038  Sterimol/B1: 2.46995  Sterimol/B2: 2.48242  Sterimol/B3: 2.98913
  Sterimol/B4: 3.27577  Sterimol/L: 8.90131 
 
 Surface and Volume Properties
  Accessible surface: 260.939  Positive charged surface: 163.693  Negative charged surface: 97.2457  Volume: 88.375
  Hydrophobic surface: 107.54  Hydrophilic surface: 153.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.