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ASINEX-ZINC03156161

 MMsINC code: MMs00287197
Type: Neutral
Formula: C10H10N2O6S2
SMILES:   S(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChI:   InChI=1/C10H10N2O6S2/c13-11(14)7-1-2-10(9(5-7)12(15)16)19-8-3-4-20(17,18)6-8/h1-2,5,8H,3-4,6H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=91.0317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.33 g/mol  logS: -4.44852  SlogP: 1.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666475  Sterimol/B1: 2.87011  Sterimol/B2: 3.14111  Sterimol/B3: 4.3049
  Sterimol/B4: 6.64949  Sterimol/L: 14.1553 
 
 Surface and Volume Properties
  Accessible surface: 469.923  Positive charged surface: 170.502  Negative charged surface: 299.42  Volume: 236.625
  Hydrophobic surface: 218.998  Hydrophilic surface: 250.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.