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ENAMINE-ZINC03886906

 MMsINC code: MMs01528207
Type: Ionized
Formula: C13H15N2O6S-
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)[O-])c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C13H16N2O6S/c1-9-5-6-10(15(18)19)8-12(9)22(20,21)14-7-3-2-4-11(14)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)/p-1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.337 g/mol  logS: -3.25958  SlogP: 0.19632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179152  Sterimol/B1: 2.18342  Sterimol/B2: 3.4832  Sterimol/B3: 4.58078
  Sterimol/B4: 7.05165  Sterimol/L: 13.4227 
 
 Surface and Volume Properties
  Accessible surface: 479.119  Positive charged surface: 232.952  Negative charged surface: 246.167  Volume: 269.5
  Hydrophobic surface: 298.196  Hydrophilic surface: 180.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01528206
ENAMINE-ZINC03886906