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PUBCHEM-ZINC06437255

 MMsINC code: MMs03727719
Type: Neutral
Formula: C9H20N2O4S
SMILES:   S(O)(=O)(=O)CC(N1CCN(CC1)CCO)C
InChI:   InChI=1/C9H20N2O4S/c1-9(8-16(13,14)15)11-4-2-10(3-5-11)6-7-12/h9,12H,2-8H2,1H3,(H,13,14,15)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.335 g/mol  logS: 0.31962  SlogP: -1.6931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174398  Sterimol/B1: 2.12573  Sterimol/B2: 2.5001  Sterimol/B3: 4.42419
  Sterimol/B4: 6.66109  Sterimol/L: 12.6444 
 
 Surface and Volume Properties
  Accessible surface: 448.97  Positive charged surface: 327.568  Negative charged surface: 121.402  Volume: 225.75
  Hydrophobic surface: 266.862  Hydrophilic surface: 182.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.