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PUBCHEM-ZINC03083138

 MMsINC code: MMs02991364
Type: Neutral
Formula: C19H14ClN3O6S4
SMILES:   Clc1ccc(S(=O)(=O)\C(=N/Nc2c(scc2S(=O)(=O)Cc2sccc2)C(OC)=O)\C
#N)cc1
InChI:   InChI=1/C19H14ClN3O6S4/c1-29-19(24)18-17(15(10-31-18)32(25,26)11-13-3-2-8-30-13)23-22-16(9-21)33(27,28)14-6-4-12(20)5-7-14/h2-8,10,23H,11H2,1H3/b22-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.053 g/mol  logS: -6.54412  SlogP: 4.21278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075766  Sterimol/B1: 2.26014  Sterimol/B2: 3.58546  Sterimol/B3: 3.71589
  Sterimol/B4: 12.4912  Sterimol/L: 16.194 
 
 Surface and Volume Properties
  Accessible surface: 712.909  Positive charged surface: 276.053  Negative charged surface: 436.856  Volume: 417.75
  Hydrophobic surface: 538.538  Hydrophilic surface: 174.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.