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PUBCHEM-ZINC05344499

 MMsINC code: MMs03245253
Type: Neutral
Formula: C11H13NO7S2
SMILES:   S(OCC1CCS(=O)(=O)C1)(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H13NO7S2/c13-12(14)10-1-3-11(4-2-10)21(17,18)19-7-9-5-6-20(15,16)8-9/h1-4,9H,5-8H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.357 g/mol  logS: -3.10847  SlogP: 0.7348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149093  Sterimol/B1: 2.8737  Sterimol/B2: 4.57503  Sterimol/B3: 4.73847
  Sterimol/B4: 5.30717  Sterimol/L: 13.9945 
 
 Surface and Volume Properties
  Accessible surface: 504.554  Positive charged surface: 210.177  Negative charged surface: 294.377  Volume: 253
  Hydrophobic surface: 274.414  Hydrophilic surface: 230.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.