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PUBCHEM-ZINC03129773

 MMsINC code: MMs02998154
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2ccc(cc2C)C)cc1
InChI:   InChI=1/C14H13ClN2O4S/c1-9-3-5-12(10(2)7-9)16-22(20,21)14-6-4-11(15)8-13(14)17(18)19/h3-8,16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -5.20563  SlogP: 3.66584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133185  Sterimol/B1: 2.38534  Sterimol/B2: 3.59382  Sterimol/B3: 4.81657
  Sterimol/B4: 7.00642  Sterimol/L: 13.298 
 
 Surface and Volume Properties
  Accessible surface: 512.689  Positive charged surface: 207.583  Negative charged surface: 305.107  Volume: 276.75
  Hydrophobic surface: 392.719  Hydrophilic surface: 119.97
 
 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.