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NCID-ZINC01662601

 MMsINC code: MMs02299331
Type: Neutral
Formula: C13H8N2O6S
SMILES:   S=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H8N2O6S/c16-14(17)9-1-5-11(6-2-9)20-13(22)21-12-7-3-10(4-8-12)15(18)19/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.281 g/mol  logS: -6.37393  SlogP: 3.2457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659613  Sterimol/B1: 2.39386  Sterimol/B2: 3.27861  Sterimol/B3: 3.92115
  Sterimol/B4: 4.81139  Sterimol/L: 16.8136 
 
 Surface and Volume Properties
  Accessible surface: 510.086  Positive charged surface: 184.55  Negative charged surface: 325.535  Volume: 256.875
  Hydrophobic surface: 280.432  Hydrophilic surface: 229.654
 
 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.