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PUBCHEM-ZINC06845713

 MMsINC code: MMs03873390
Type: Ionized
Formula: C16H15ClNO4S-
SMILES:   Clc1cccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)[O-])c1C
InChI:   InChI=1/C16H16ClNO4S/c1-11-6-8-13(9-7-11)23(21,22)18(10-16(19)20)15-5-3-4-14(17)12(15)2/h3-9H,10H2,1-2H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.818 g/mol  logS: -4.74727  SlogP: 1.90204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190682  Sterimol/B1: 4.17574  Sterimol/B2: 4.50458  Sterimol/B3: 5.17598
  Sterimol/B4: 6.6889  Sterimol/L: 13.125 
 
 Surface and Volume Properties
  Accessible surface: 527.799  Positive charged surface: 241.177  Negative charged surface: 286.622  Volume: 307.625
  Hydrophobic surface: 399.606  Hydrophilic surface: 128.193
 
 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:


MMs03873389
PUBCHEM-ZINC06845713