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PUBCHEM-ZINC02506178

 MMsINC code: MMs02890235
Type: Ionized
Formula: C13H17ClNO4S-
SMILES:   Clc1cc(S(=O)(=O)N(CCCC)CC(=O)[O-])ccc1C
InChI:   InChI=1/C13H18ClNO4S/c1-3-4-7-15(9-13(16)17)20(18,19)11-6-5-10(2)12(14)8-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.801 g/mol  logS: -3.49369  SlogP: 1.18912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178667  Sterimol/B1: 2.38625  Sterimol/B2: 2.55178  Sterimol/B3: 5.36703
  Sterimol/B4: 9.62052  Sterimol/L: 12.6575 
 
 Surface and Volume Properties
  Accessible surface: 519.991  Positive charged surface: 258.793  Negative charged surface: 261.198  Volume: 280.875
  Hydrophobic surface: 357.657  Hydrophilic surface: 162.334
 
 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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MMs02890234
PUBCHEM-ZINC02506178