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PUBCHEM-ZINC04828563

 MMsINC code: MMs03176410
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1[N+](=O)[O-]
InChI:   InChI=1/C13H10Cl2N2O4S/c1-8-2-3-9(14)6-12(8)16-22(20,21)10-4-5-11(15)13(7-10)17(18)19/h2-7,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.205 g/mol  logS: -5.466  SlogP: 4.01082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293815  Sterimol/B1: 2.83366  Sterimol/B2: 2.95107  Sterimol/B3: 6.05789
  Sterimol/B4: 7.31119  Sterimol/L: 11.7139 
 
 Surface and Volume Properties
  Accessible surface: 503.242  Positive charged surface: 169.673  Negative charged surface: 333.569  Volume: 273.125
  Hydrophobic surface: 366.782  Hydrophilic surface: 136.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.