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NCID-ZINC01728993

 MMsINC code: MMs02352214
Type: Neutral
Formula: C10H9ClN2O6S
SMILES:   ClC\C=C\CS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H9ClN2O6S/c11-5-1-2-6-20(18,19)10-4-3-8(12(14)15)7-9(10)13(16)17/h1-4,7H,5-6H2/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.709 g/mol  logS: -4.37713  SlogP: 2.0717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498159  Sterimol/B1: 2.42008  Sterimol/B2: 2.92663  Sterimol/B3: 3.71867
  Sterimol/B4: 6.53963  Sterimol/L: 15.6273 
 
 Surface and Volume Properties
  Accessible surface: 484.671  Positive charged surface: 165.607  Negative charged surface: 319.065  Volume: 238.625
  Hydrophobic surface: 192.712  Hydrophilic surface: 291.959
 
 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.