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PUBCHEM-ZINC02391018

 MMsINC code: MMs02887049
Type: Ionized
Formula: C12H15N2O4S-
SMILES:   S(NC(C(CC)C)C(=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O4S/c1-3-8(2)11(12(15)16)13-19-10-7-5-4-6-9(10)14(17)18/h4-8,11,13H,3H2,1-2H3,(H,15,16)/p-1/t8-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.328 g/mol  logS: -4.39606  SlogP: 1.3561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10856  Sterimol/B1: 2.75873  Sterimol/B2: 4.32979  Sterimol/B3: 4.73011
  Sterimol/B4: 4.93879  Sterimol/L: 13.3907 
 
 Surface and Volume Properties
  Accessible surface: 474.58  Positive charged surface: 238.835  Negative charged surface: 235.745  Volume: 257
  Hydrophobic surface: 309.665  Hydrophilic surface: 164.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02887048
PUBCHEM-ZINC02391018