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NCID-ZINC05887484

 MMsINC code: MMs02510096
Type: Ionized
Formula: C10H9N2O5S-
SMILES:   S(CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H10N2O5S/c13-9(14)5-6-18-10(15)11-7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.257 g/mol  logS: -3.56325  SlogP: 0.9999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00688298  Sterimol/B1: 2.37191  Sterimol/B2: 2.3761  Sterimol/B3: 2.85742
  Sterimol/B4: 4.88249  Sterimol/L: 17.4569 
 
 Surface and Volume Properties
  Accessible surface: 466.528  Positive charged surface: 197.378  Negative charged surface: 269.15  Volume: 221.875
  Hydrophobic surface: 209.59  Hydrophilic surface: 256.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02510095
NCID-ZINC05887484