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NCID-ZINC05606571

 MMsINC code: MMs02479786
Type: Neutral
Formula: C13H10N2O5S
SMILES:   S(=O)(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C13H10N2O5S/c1-9-2-5-11(6-3-9)21(20)13-7-4-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=107.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.298 g/mol  logS: -5.55329  SlogP: 2.97812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15541  Sterimol/B1: 2.57325  Sterimol/B2: 3.75122  Sterimol/B3: 5.27399
  Sterimol/B4: 5.94189  Sterimol/L: 14.1186 
 
 Surface and Volume Properties
  Accessible surface: 478.62  Positive charged surface: 195.649  Negative charged surface: 282.971  Volume: 248.875
  Hydrophobic surface: 297.941  Hydrophilic surface: 180.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.