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PUBCHEM-ZINC05008620

 MMsINC code: MMs03188930
Type: Neutral
Formula: C10H13NO7S2
SMILES:   S(OCCS(=O)(=O)CC)(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H13NO7S2/c1-2-19(14,15)8-7-18-20(16,17)10-5-3-9(4-6-10)11(12)13/h3-6H,2,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.346 g/mol  logS: -3.00874  SlogP: 0.7348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805042  Sterimol/B1: 3.22988  Sterimol/B2: 3.58774  Sterimol/B3: 3.717
  Sterimol/B4: 6.72571  Sterimol/L: 15.4444 
 
 Surface and Volume Properties
  Accessible surface: 508.877  Positive charged surface: 213.515  Negative charged surface: 295.361  Volume: 249
  Hydrophobic surface: 272.059  Hydrophilic surface: 236.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.