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PUBCHEM-ZINC05010298

 MMsINC code: MMs03188975
Type: Ionized
Formula: C15H13ClNO4S-
SMILES:   Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)[O-])c(cc1)C
InChI:   InChI=1/C15H14ClNO4S/c1-11-7-8-12(16)9-14(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)=65.7433 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: 0.261385  Sterimol/B1: 2.33469  Sterimol/B2: 3.9346  Sterimol/B3: 6.33109
  Sterimol/B4: 7.02017  Sterimol/L: 13.3642 
 
 Surface and Volume Properties
  Accessible surface: 505.62  Positive charged surface: 209.199  Negative charged surface: 296.421  Volume: 288.5
  Hydrophobic surface: 380.468  Hydrophilic surface: 125.152
 
 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:


MMs03188974
PUBCHEM-ZINC05010298