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CHEMBRIDGE-ZINC04898817

 MMsINC code: MMs00809596
Type: Ionized
Formula: C13H14NO4S-
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(=O)[O-])C1CCCCC1
InChI:   InChI=1/C13H15NO4S/c15-13(16)9-6-7-12(11(8-9)14(17)18)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -4.8975  SlogP: 2.3831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130785  Sterimol/B1: 2.54103  Sterimol/B2: 3.67013  Sterimol/B3: 4.32577
  Sterimol/B4: 6.53227  Sterimol/L: 13.9718 
 
 Surface and Volume Properties
  Accessible surface: 480.064  Positive charged surface: 242.731  Negative charged surface: 237.333  Volume: 246.875
  Hydrophobic surface: 293.248  Hydrophilic surface: 186.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00809595
CHEMBRIDGE-ZINC04898817