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PUBCHEM-ZINC05210421

 MMsINC code: MMs03224154
Type: Neutral
Formula: C8H10N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1OC)C
InChI:   InChI=1/C8H10N2O5S/c1-15-8-5-6(10(11)12)3-4-7(8)9-16(2,13)14/h3-5,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.243 g/mol  logS: -2.06347  SlogP: 0.9749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127906  Sterimol/B1: 2.5585  Sterimol/B2: 2.96178  Sterimol/B3: 3.21093
  Sterimol/B4: 7.80138  Sterimol/L: 11.8685 
 
 Surface and Volume Properties
  Accessible surface: 413.635  Positive charged surface: 209.54  Negative charged surface: 204.095  Volume: 193.375
  Hydrophobic surface: 238.935  Hydrophilic surface: 174.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.