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PUBCHEM-ZINC05138822

 MMsINC code: MMs03210829
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)=31.0185 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: 0.143082  Sterimol/B1: 3.22476  Sterimol/B2: 3.53139  Sterimol/B3: 4.44162
  Sterimol/B4: 4.83808  Sterimol/L: 13.6895 
 
 Surface and Volume Properties
  Accessible surface: 476.939  Positive charged surface: 316.362  Negative charged surface: 160.577  Volume: 245
  Hydrophobic surface: 293.766  Hydrophilic surface: 183.173
 
 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:


MMs03210828
PUBCHEM-ZINC05138822