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ASINEX-ZINC03163111

 MMsINC code: MMs00287500
Type: Ionized
Formula: C6H14NO3S+
SMILES:   S1(=O)(=O)CC([NH2+]CCO)CC1
InChI:   InChI=1/C6H13NO3S/c8-3-2-7-6-1-4-11(9,10)5-6/h6-8H,1-5H2/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.248 g/mol  logS: 0.40767  SlogP: -2.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107038  Sterimol/B1: 2.43397  Sterimol/B2: 2.80213  Sterimol/B3: 3.32464
  Sterimol/B4: 4.81692  Sterimol/L: 10.9492 
 
 Surface and Volume Properties
  Accessible surface: 360.637  Positive charged surface: 251.97  Negative charged surface: 108.667  Volume: 159.875
  Hydrophobic surface: 214.716  Hydrophilic surface: 145.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00287499
ASINEX-ZINC03163111