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KEYORGANICS-ZINC01401067

 MMsINC code: MMs02106522
Type: Neutral
Formula: C14H11ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)Cc2cc(ccc2[N+](=O)[O-])C(=O)N)cc1
InChI:   InChI=1/C14H11ClN2O5S/c15-11-2-4-12(5-3-11)23(21,22)8-10-7-9(14(16)18)1-6-13(10)17(19)20/h1-7H,8H2,(H2,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.77 g/mol  logS: -5.07011  SlogP: 2.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279331  Sterimol/B1: 2.94795  Sterimol/B2: 3.08362  Sterimol/B3: 3.47801
  Sterimol/B4: 7.21136  Sterimol/L: 16.7235 
 
 Surface and Volume Properties
  Accessible surface: 528.065  Positive charged surface: 210.435  Negative charged surface: 317.63  Volume: 280.125
  Hydrophobic surface: 316.493  Hydrophilic surface: 211.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.