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PUBCHEM-ZINC05715062

 MMsINC code: MMs03356546
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C(C(N)C(O)=O)(C)C
InChI:   InChI=1/C12H16N2O4S/c1-12(2,10(13)11(15)16)19-7-8-3-5-9(6-4-8)14(17)18/h3-6,10H,7,13H2,1-2H3,(H,15,16)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -3.48217  SlogP: 2.2849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744376  Sterimol/B1: 2.26556  Sterimol/B2: 2.85395  Sterimol/B3: 4.50725
  Sterimol/B4: 4.78133  Sterimol/L: 15.8274 
 
 Surface and Volume Properties
  Accessible surface: 491.614  Positive charged surface: 251.623  Negative charged surface: 239.991  Volume: 251
  Hydrophobic surface: 229.534  Hydrophilic surface: 262.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.