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NCID-ZINC01710892

 MMsINC code: MMs02338072
Type: Neutral
Formula: C12H8N2O7S
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C12H8N2O7S/c15-13(16)9-1-5-11(6-2-9)20-22(19)21-12-7-3-10(4-8-12)14(17)18/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.269 g/mol  logS: -5.34493  SlogP: 2.5395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385255  Sterimol/B1: 2.42354  Sterimol/B2: 3.096  Sterimol/B3: 3.36423
  Sterimol/B4: 4.82116  Sterimol/L: 17.0271 
 
 Surface and Volume Properties
  Accessible surface: 509.588  Positive charged surface: 191.78  Negative charged surface: 317.808  Volume: 246.25
  Hydrophobic surface: 313.541  Hydrophilic surface: 196.047
 
 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.