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APOLLO-ZINC00319643

 MMsINC code: MMs00048683
Type: Ionized
Formula: C10H15N2O2S+
SMILES:   S(=O)(=O)(N1CC[NH2+]CC1)c1ccccc1
InChI:   InChI=1/C10H14N2O2S/c13-15(14,10-4-2-1-3-5-10)12-8-6-11-7-9-12/h1-5,11H,6-9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.308 g/mol  logS: -1.18983  SlogP: -0.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184802  Sterimol/B1: 2.22108  Sterimol/B2: 3.64773  Sterimol/B3: 3.65003
  Sterimol/B4: 5.47702  Sterimol/L: 11.5807 
 
 Surface and Volume Properties
  Accessible surface: 414.269  Positive charged surface: 280.89  Negative charged surface: 133.379  Volume: 210.125
  Hydrophobic surface: 291.598  Hydrophilic surface: 122.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00048682
APOLLO-ZINC00319643