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PUBCHEM-ZINC05427137

 MMsINC code: MMs03267300
Type: Neutral
Formula: C13H7Cl2N3O3S
SMILES:   Clc1cc(Cl)ccc1CSc1c2nonc2c([N+](=O)[O-])cc1
InChI:   InChI=1/C13H7Cl2N3O3S/c14-8-2-1-7(9(15)5-8)6-22-11-4-3-10(18(19)20)12-13(11)17-21-16-12/h1-5H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.189 g/mol  logS: -6.88764  SlogP: 4.9965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648377  Sterimol/B1: 2.42355  Sterimol/B2: 4.07432  Sterimol/B3: 4.65576
  Sterimol/B4: 5.93753  Sterimol/L: 17.3837 
 
 Surface and Volume Properties
  Accessible surface: 519.073  Positive charged surface: 166.33  Negative charged surface: 352.743  Volume: 272
  Hydrophobic surface: 318.069  Hydrophilic surface: 201.004
 
 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.