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PUBCHEM-ZINC05983621

 MMsINC code: MMs03476799
Type: Neutral
Formula: C16H9Cl2N3O3S2
SMILES:   Clc1cc2Sc3n(S(=O)(=O)c2cc1C(=O)Nc1ccc(Cl)cc1)ccn3
InChI:   InChI=1/C16H9Cl2N3O3S2/c17-9-1-3-10(4-2-9)20-15(22)11-7-14-13(8-12(11)18)25-16-19-5-6-21(16)26(14,23)24/h1-8H,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.304 g/mol  logS: -6.57442  SlogP: 4.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176915  Sterimol/B1: 3.25853  Sterimol/B2: 3.50843  Sterimol/B3: 4.90809
  Sterimol/B4: 5.24932  Sterimol/L: 19.0579 
 
 Surface and Volume Properties
  Accessible surface: 588.981  Positive charged surface: 217.703  Negative charged surface: 371.278  Volume: 321.5
  Hydrophobic surface: 447.914  Hydrophilic surface: 141.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.