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PUBCHEM-ZINC01165690

 MMsINC code: MMs02781628
Type: Neutral
Formula: C19H13ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)c2ccc(cc2)C(=O)Nc2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C19H13ClN2O5S/c20-14-6-10-18(11-7-14)28(26,27)17-8-4-13(5-9-17)19(23)21-15-2-1-3-16(12-15)22(24)25/h1-12H,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.841 g/mol  logS: -6.84394  SlogP: 4.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555637  Sterimol/B1: 2.98487  Sterimol/B2: 3.96475  Sterimol/B3: 4.97424
  Sterimol/B4: 6.51767  Sterimol/L: 18.9904 
 
 Surface and Volume Properties
  Accessible surface: 630.422  Positive charged surface: 232.781  Negative charged surface: 397.641  Volume: 344.125
  Hydrophobic surface: 453.708  Hydrophilic surface: 176.714
 
 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.