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ASINEX-ZINC00320343

 MMsINC code: MMs00118218
Type: Ionized
Formula: C15H13ClNO4S-
SMILES:   Clc1cc(C)c(N(S(=O)(=O)c2ccccc2)CC(=O)[O-])cc1
InChI:   InChI=1/C15H14ClNO4S/c1-11-9-12(16)7-8-14(11)17(10-15(18)19)22(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.791 g/mol  logS: -4.27335  SlogP: 1.59362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259753  Sterimol/B1: 2.32432  Sterimol/B2: 4.07206  Sterimol/B3: 6.34949
  Sterimol/B4: 7.00407  Sterimol/L: 13.3758 
 
 Surface and Volume Properties
  Accessible surface: 504.912  Positive charged surface: 208.96  Negative charged surface: 295.952  Volume: 289.25
  Hydrophobic surface: 377.173  Hydrophilic surface: 127.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00118217
ASINEX-ZINC00320343