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NCID-ZINC01635318

 MMsINC code: MMs02279087
Type: Neutral
Formula: C12H6Cl2N2O6S
SMILES:   Clc1cc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H6Cl2N2O6S/c13-7-1-3-11(9(5-7)15(17)18)23(21,22)12-4-2-8(14)6-10(12)16(19)20/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.16 g/mol  logS: -6.39847  SlogP: 3.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209476  Sterimol/B1: 3.96681  Sterimol/B2: 4.15647  Sterimol/B3: 4.32743
  Sterimol/B4: 5.3491  Sterimol/L: 14.1479 
 
 Surface and Volume Properties
  Accessible surface: 479.652  Positive charged surface: 116.698  Negative charged surface: 362.954  Volume: 263.25
  Hydrophobic surface: 327.193  Hydrophilic surface: 152.459
 
 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.