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PUBCHEM-ZINC00555115

 MMsINC code: MMs02701724
Type: Neutral
Formula: C10H12N2O6S
SMILES:   S(=O)(=O)(N(CC(O)=O)c1cc([N+](=O)[O-])ccc1C)C
InChI:   InChI=1/C10H12N2O6S/c1-7-3-4-8(12(15)16)5-9(7)11(6-10(13)14)19(2,17)18/h3-5H,6H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.28 g/mol  logS: -2.24498  SlogP: 0.75382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319066  Sterimol/B1: 2.50891  Sterimol/B2: 2.53541  Sterimol/B3: 5.69423
  Sterimol/B4: 7.61599  Sterimol/L: 11.4708 
 
 Surface and Volume Properties
  Accessible surface: 447.416  Positive charged surface: 202.395  Negative charged surface: 245.022  Volume: 230.75
  Hydrophobic surface: 219.641  Hydrophilic surface: 227.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02701725
PUBCHEM-ZINC00555115