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PUBCHEM-ZINC01139743

 MMsINC code: MMs02777790
Type: Ionized
Formula: C24H18Cl2N3O3S-
SMILES:   Clc1cc(Cl)ccc1-c1nc2c(cccc2)c(C(=O)NCc2ccc(S(=O)([O-])=[NH])
cc2)c1C
InChI:   InChI=1/C24H19Cl2N3O3S/c1-14-22(24(30)28-13-15-6-9-17(10-7-15)33(27,31)32)19-4-2-3-5-21(19)29-23(14)18-11-8-16(25)12-20(18)26/h2-12H,13H2,1H3,(H3,27,28,30,31,32)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.398 g/mol  logS: -8.16268  SlogP: 5.68502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984979  Sterimol/B1: 2.77675  Sterimol/B2: 3.53791  Sterimol/B3: 5.92753
  Sterimol/B4: 8.57798  Sterimol/L: 21.0186 
 
 Surface and Volume Properties
  Accessible surface: 737.299  Positive charged surface: 299.153  Negative charged surface: 433.864  Volume: 429.5
  Hydrophobic surface: 575.941  Hydrophilic surface: 161.358
 
 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:


MMs02777789
PUBCHEM-ZINC01139743