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ENAMINE-ZINC04865380

 MMsINC code: MMs01559892
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C14H13ClN2O4S/c1-9-3-6-13(10(2)7-9)16-22(20,21)14-8-11(17(18)19)4-5-12(14)15/h3-8,16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5717 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: 0.120637  Sterimol/B1: 2.2919  Sterimol/B2: 3.63615  Sterimol/B3: 4.5596
  Sterimol/B4: 8.07492  Sterimol/L: 12.6108 
 
 Surface and Volume Properties
  Accessible surface: 517.744  Positive charged surface: 203.986  Negative charged surface: 313.757  Volume: 278.625
  Hydrophobic surface: 371.098  Hydrophilic surface: 146.646
 
 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.