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PUBCHEM-ZINC06884696

 MMsINC code: MMs03889027
Type: Neutral
Formula: C14H10N2O6S
SMILES:   S(CC(Oc1ccc([N+](=O)[O-])cc1)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H10N2O6S/c17-14(22-11-7-5-10(6-8-11)15(18)19)9-23-13-4-2-1-3-12(13)16(20)21/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.308 g/mol  logS: -6.12724  SlogP: 3.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363339  Sterimol/B1: 3.36888  Sterimol/B2: 3.52965  Sterimol/B3: 3.53015
  Sterimol/B4: 5.85581  Sterimol/L: 17.8704 
 
 Surface and Volume Properties
  Accessible surface: 537.54  Positive charged surface: 218.075  Negative charged surface: 319.466  Volume: 270.5
  Hydrophobic surface: 326.231  Hydrophilic surface: 211.309
 
 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.