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PUBCHEM-ZINC05138828

 MMsINC code: MMs03210837
Type: Ionized
Formula: C11H19N2O3S+
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)C([NH2+]C)C)C
InChI:   InChI=1/C11H18N2O3S/c1-8(12-2)11(14)9-4-6-10(7-5-9)13-17(3,15)16/h4-8,11-14H,1-3H3/p+1/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.35 g/mol  logS: -1.06364  SlogP: -0.2313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887497  Sterimol/B1: 2.26316  Sterimol/B2: 2.76435  Sterimol/B3: 4.75892
  Sterimol/B4: 4.83785  Sterimol/L: 15.5361 
 
 Surface and Volume Properties
  Accessible surface: 483.825  Positive charged surface: 324.052  Negative charged surface: 159.772  Volume: 245.875
  Hydrophobic surface: 286.79  Hydrophilic surface: 197.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03210836
PUBCHEM-ZINC05138828