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PUBCHEM-ZINC00657189

 MMsINC code: MMs02721807
Type: Ionized
Formula: C22H14Cl2N3O3S-
SMILES:   Clc1cc(ccc1Cl)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)([O-])=[NH
])cc1
InChI:   InChI=1/C22H15Cl2N3O3S/c23-18-10-5-13(11-19(18)24)21-12-17(16-3-1-2-4-20(16)27-21)22(28)26-14-6-8-15(9-7-14)31(25,29)30/h1-12H,(H3,25,26,28,29,30)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.344 g/mol  logS: -8.05817  SlogP: 5.4325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392376  Sterimol/B1: 2.44854  Sterimol/B2: 3.06552  Sterimol/B3: 3.81146
  Sterimol/B4: 11.96  Sterimol/L: 18.1115 
 
 Surface and Volume Properties
  Accessible surface: 705.427  Positive charged surface: 262.295  Negative charged surface: 434.294  Volume: 392
  Hydrophobic surface: 548.801  Hydrophilic surface: 156.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02721806
PUBCHEM-ZINC00657189