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PUBCHEM-ZINC06855232

 MMsINC code: MMs03875053
Type: Ionized
Formula: C9H22N3O4S+
SMILES:   S(=O)(=O)([O-])CC(O)C[NH+]1CCN(CC1)CC[NH3+]
InChI:   InChI=1/C9H21N3O4S/c10-1-2-11-3-5-12(6-4-11)7-9(13)8-17(14,15)16/h9,13H,1-8,10H2,(H,14,15,16)/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=49.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.358 g/mol  logS: 0.93273  SlogP: -4.6651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761127  Sterimol/B1: 2.43023  Sterimol/B2: 2.98232  Sterimol/B3: 4.43134
  Sterimol/B4: 4.73003  Sterimol/L: 16.4125 
 
 Surface and Volume Properties
  Accessible surface: 484.785  Positive charged surface: 364.67  Negative charged surface: 120.115  Volume: 239.75
  Hydrophobic surface: 256.974  Hydrophilic surface: 227.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 2
  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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Parent related molecule:


MMs03875052
PUBCHEM-ZINC06855232