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CHEMBLOCK-ZINC04539682

 MMsINC code: MMs00555868
Type: Neutral
Formula: C15H9N3O4S2
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1S\C=C(/[N+](=O)[O-])\c1ccccc1
InChI:   InChI=1/C15H9N3O4S2/c19-17(20)11-6-7-12-14(8-11)24-15(16-12)23-9-13(18(21)22)10-4-2-1-3-5-10/h1-9H/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.386 g/mol  logS: -7.35009  SlogP: 4.5719  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0203864  Sterimol/B1: 2.70333  Sterimol/B2: 2.99259  Sterimol/B3: 3.11266
  Sterimol/B4: 6.97825  Sterimol/L: 17.7858 
 
 Surface and Volume Properties
  Accessible surface: 560.303  Positive charged surface: 195.051  Negative charged surface: 365.251  Volume: 293
  Hydrophobic surface: 373.928  Hydrophilic surface: 186.375
 
 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.