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CHEMBLOCK-ZINC04539221

 MMsINC code: MMs00555804
Type: Neutral
Formula: C15H10N2O2S2
SMILES:   s1c2c(nc1S\C=C(/[N+](=O)[O-])\c1ccccc1)cccc2
InChI:   InChI=1/C15H10N2O2S2/c18-17(19)13(11-6-2-1-3-7-11)10-20-15-16-12-8-4-5-9-14(12)21-15/h1-10H/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -6.55986  SlogP: 4.6637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0253032  Sterimol/B1: 2.39599  Sterimol/B2: 3.02295  Sterimol/B3: 3.15327
  Sterimol/B4: 7.35724  Sterimol/L: 16.0941 
 
 Surface and Volume Properties
  Accessible surface: 521.303  Positive charged surface: 213.754  Negative charged surface: 307.549  Volume: 274.875
  Hydrophobic surface: 409.595  Hydrophilic surface: 111.708
 
 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.