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IBS-ZINC03153974

 MMsINC code: MMs01870594
Type: Neutral
Formula: C11H13NO7S2
SMILES:   S(OC1CS(=O)(=O)CC1C)(=O)(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H13NO7S2/c1-8-6-20(15,16)7-11(8)19-21(17,18)10-4-2-3-9(5-10)12(13)14/h2-5,8,11H,6-7H2,1H3/t8-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.357 g/mol  logS: -3.23391  SlogP: 0.7332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222072  Sterimol/B1: 2.41765  Sterimol/B2: 3.67914  Sterimol/B3: 5.57426
  Sterimol/B4: 6.35177  Sterimol/L: 12.997 
 
 Surface and Volume Properties
  Accessible surface: 474.394  Positive charged surface: 186.496  Negative charged surface: 287.897  Volume: 253
  Hydrophobic surface: 239.739  Hydrophilic surface: 234.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.