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CHEMBLOCK-ZINC01654678

 MMsINC code: MMs00528526
Type: Neutral
Formula: C14H6N4O4S
SMILES:   S(c1ccc([N+](=O)[O-])cc1C#N)c1ccc([N+](=O)[O-])cc1C#N
InChI:   InChI=1/C14H6N4O4S/c15-7-9-5-11(17(19)20)1-3-13(9)23-14-4-2-12(18(21)22)6-10(14)8-16/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.292 g/mol  logS: -6.51246  SlogP: 3.39757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119288  Sterimol/B1: 3.49891  Sterimol/B2: 3.67153  Sterimol/B3: 5.36294
  Sterimol/B4: 7.10651  Sterimol/L: 14.8139 
 
 Surface and Volume Properties
  Accessible surface: 502.307  Positive charged surface: 158.082  Negative charged surface: 344.225  Volume: 262
  Hydrophobic surface: 184.738  Hydrophilic surface: 317.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.