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PUBCHEM-ZINC02866512

 MMsINC code: MMs02946495
Type: Ionized
Formula: C15H13ClNO4S-
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2C)cc1
InChI:   InChI=1/C15H14ClNO4S/c1-11-4-2-3-5-14(11)17(10-15(18)19)22(20,21)13-8-6-12(16)7-9-13/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)=68.0878 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: 0.296447  Sterimol/B1: 2.35739  Sterimol/B2: 3.79699  Sterimol/B3: 6.51051
  Sterimol/B4: 7.10518  Sterimol/L: 12.7616 
 
 Surface and Volume Properties
  Accessible surface: 504.973  Positive charged surface: 208.902  Negative charged surface: 296.071  Volume: 290.125
  Hydrophobic surface: 373.663  Hydrophilic surface: 131.31
 
 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:


MMs02946494
PUBCHEM-ZINC02866512