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PUBCHEM-ZINC03855930

 MMsINC code: MMs03077952
Type: Ionized
Formula: C15H13ClNO4S-
SMILES:   Clc1ccccc1N(S(=O)(=O)c1ccc(cc1)C)CC(=O)[O-]
InChI:   InChI=1/C15H14ClNO4S/c1-11-6-8-12(9-7-11)22(20,21)17(10-15(18)19)14-5-3-2-4-13(14)16/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)=72.0641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.791 g/mol  logS: -4.5868  SlogP: 1.59362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154396  Sterimol/B1: 3.75763  Sterimol/B2: 4.08747  Sterimol/B3: 4.74475
  Sterimol/B4: 7.29998  Sterimol/L: 13.1724 
 
 Surface and Volume Properties
  Accessible surface: 510.863  Positive charged surface: 233.908  Negative charged surface: 276.956  Volume: 289.875
  Hydrophobic surface: 380.249  Hydrophilic surface: 130.614
 
 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:


MMs03077951
PUBCHEM-ZINC03855930