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PUBCHEM-ZINC05598834

 MMsINC code: MMs03318853
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2c(cccc2[N+](=O)[O-])C)cc1
InChI:   InChI=1/C13H11ClN2O4S/c1-9-3-2-4-12(16(17)18)13(9)15-21(19,20)11-7-5-10(14)6-8-11/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -4.73171  SlogP: 3.35742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261019  Sterimol/B1: 3.046  Sterimol/B2: 3.50718  Sterimol/B3: 4.78424
  Sterimol/B4: 6.53774  Sterimol/L: 12.4594 
 
 Surface and Volume Properties
  Accessible surface: 474.198  Positive charged surface: 190.585  Negative charged surface: 283.614  Volume: 263.375
  Hydrophobic surface: 352.429  Hydrophilic surface: 121.769
 
 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.