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PUBCHEM-ZINC05252526

 MMsINC code: MMs03228309
Type: Neutral
Formula: C16H10Cl2N2O2S
SMILES:   ClC=1c2cc(Cl)ccc2SCC=1\C=N\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H10Cl2N2O2S/c17-11-1-6-15-14(7-11)16(18)10(9-23-15)8-19-12-2-4-13(5-3-12)20(21)22/h1-8H,9H2/b19-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.24 g/mol  logS: -7.35062  SlogP: 5.7063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177589  Sterimol/B1: 2.58213  Sterimol/B2: 3.16153  Sterimol/B3: 3.68847
  Sterimol/B4: 5.97046  Sterimol/L: 18.0419 
 
 Surface and Volume Properties
  Accessible surface: 563.137  Positive charged surface: 206.464  Negative charged surface: 356.673  Volume: 298
  Hydrophobic surface: 418.167  Hydrophilic surface: 144.97
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.