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PUBCHEM-ZINC01475685

 MMsINC code: MMs02811520
Type: Neutral
Formula: C11H13NO6S2
SMILES:   S(=O)(=O)(CC(OCC)=O)c1ccc(SC)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H13NO6S2/c1-3-18-11(13)7-20(16,17)10-5-4-8(19-2)6-9(10)12(14)15/h4-6H,3,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.358 g/mol  logS: -4.07258  SlogP: 1.6535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560003  Sterimol/B1: 2.31687  Sterimol/B2: 3.36649  Sterimol/B3: 5.33795
  Sterimol/B4: 5.48363  Sterimol/L: 17.4383 
 
 Surface and Volume Properties
  Accessible surface: 513.106  Positive charged surface: 250.905  Negative charged surface: 262.201  Volume: 255
  Hydrophobic surface: 305.771  Hydrophilic surface: 207.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.