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PUBCHEM-ZINC05532450

 MMsINC code: MMs03300333
Type: Neutral
Formula: C3H9NO3S
SMILES:   S(O)(=O)(=O)CC(N)C
InChI:   InChI=1/C3H9NO3S/c1-3(4)2-8(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.24924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.175 g/mol  logS: 0.37034  SlogP: -1.3443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133622  Sterimol/B1: 2.5682  Sterimol/B2: 2.73155  Sterimol/B3: 3.42803
  Sterimol/B4: 4.04551  Sterimol/L: 9.66011 
 
 Surface and Volume Properties
  Accessible surface: 288.346  Positive charged surface: 168.296  Negative charged surface: 120.05  Volume: 110.625
  Hydrophobic surface: 106.018  Hydrophilic surface: 182.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.