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IFLAB-ZINC04134577

 MMsINC code: MMs02019468
Type: Neutral
Formula: C12H6Cl2N2O5S
SMILES:   ClC1=C\C(=N\S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)\C=CC1=O
InChI:   InChI=1/C12H6Cl2N2O5S/c13-9-3-2-8(16(18)19)6-12(9)22(20,21)15-7-1-4-11(17)10(14)5-7/h1-6H/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.161 g/mol  logS: -5.91079  SlogP: 2.7484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0726146  Sterimol/B1: 3.48658  Sterimol/B2: 3.84795  Sterimol/B3: 4.061
  Sterimol/B4: 5.08896  Sterimol/L: 15.8151 
 
 Surface and Volume Properties
  Accessible surface: 511.73  Positive charged surface: 135.722  Negative charged surface: 376.008  Volume: 263.875
  Hydrophobic surface: 328.646  Hydrophilic surface: 183.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.