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PUBCHEM-ZINC02165087

 MMsINC code: MMs02878621
Type: Ionized
Formula: C12H8Cl2NO4S-
SMILES:   Clc1cc(N)ccc1Oc1ccc(Cl)cc1S(=O)(=O)[O-]
InChI:   InChI=1/C12H9Cl2NO4S/c13-7-1-3-11(12(5-7)20(16,17)18)19-10-4-2-8(15)6-9(10)14/h1-6H,15H2,(H,16,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.171 g/mol  logS: -4.47864  SlogP: 3.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138458  Sterimol/B1: 2.52347  Sterimol/B2: 4.12982  Sterimol/B3: 5.28111
  Sterimol/B4: 6.36401  Sterimol/L: 13.7164 
 
 Surface and Volume Properties
  Accessible surface: 491.917  Positive charged surface: 168.783  Negative charged surface: 323.134  Volume: 251.625
  Hydrophobic surface: 327.158  Hydrophilic surface: 164.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02878620
PUBCHEM-ZINC02165087