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PUBCHEM-ZINC05410694

 MMsINC code: MMs03260288
Type: Neutral
Formula: C3H9NO2S
SMILES:   S(O)(=O)CCCN
InChI:   InChI=1/C3H9NO2S/c4-2-1-3-7(5)6/h1-4H2,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.22029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.176 g/mol  logS: 0.3463  SlogP: -1.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774979  Sterimol/B1: 2.46244  Sterimol/B2: 2.67986  Sterimol/B3: 2.68976
  Sterimol/B4: 3.14357  Sterimol/L: 10.6299 
 
 Surface and Volume Properties
  Accessible surface: 291.692  Positive charged surface: 217.866  Negative charged surface: 73.8263  Volume: 107.75
  Hydrophobic surface: 114.341  Hydrophilic surface: 177.351
 
 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.