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PUBCHEM-ZINC03619786

 MMsINC code: MMs03023889
Type: Neutral
Formula: C5H13NO3S2
SMILES:   S(S(O)(=O)=O)CCCCCN
InChI:   InChI=1/C5H13NO3S2/c6-4-2-1-3-5-10-11(7,8)9/h1-6H2,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.295 g/mol  logS: -1.01156  SlogP: 0.0857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796136  Sterimol/B1: 2.66054  Sterimol/B2: 3.22003  Sterimol/B3: 3.28788
  Sterimol/B4: 4.01826  Sterimol/L: 13.0566 
 
 Surface and Volume Properties
  Accessible surface: 388.419  Positive charged surface: 240.075  Negative charged surface: 148.345  Volume: 167
  Hydrophobic surface: 162.151  Hydrophilic surface: 226.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.