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ENAMINE-ZINC06549589

 MMsINC code: MMs01670691
Type: Neutral
Formula: C13H9ClN2O4S
SMILES:   Clc1cc([N+](=O)[O-])c(SCc2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C13H9ClN2O4S/c14-10-4-5-13(12(7-10)16(19)20)21-8-9-2-1-3-11(6-9)15(17)18/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.744 g/mol  logS: -6.48893  SlogP: 4.7151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103765  Sterimol/B1: 2.46972  Sterimol/B2: 3.96061  Sterimol/B3: 5.29945
  Sterimol/B4: 6.4592  Sterimol/L: 16.2933 
 
 Surface and Volume Properties
  Accessible surface: 509.342  Positive charged surface: 165.657  Negative charged surface: 343.684  Volume: 258.5
  Hydrophobic surface: 331.954  Hydrophilic surface: 177.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.