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PUBCHEM-ZINC02157409

 MMsINC code: MMs02877600
Type: Neutral
Formula: C16H11Cl4N3O2S2
SMILES:   Clc1cc(Cl)cc(Cl)c1-n1nc(SC)c(S(=O)(=O)c2ccc(Cl)cc2)c1N
InChI:   InChI=1/C16H11Cl4N3O2S2/c1-26-16-14(27(24,25)10-4-2-8(17)3-5-10)15(21)23(22-16)13-11(19)6-9(18)7-12(13)20/h2-7H,21H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.227 g/mol  logS: -7.8053  SlogP: 5.6228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166895  Sterimol/B1: 2.4234  Sterimol/B2: 4.58889  Sterimol/B3: 4.70586
  Sterimol/B4: 9.27543  Sterimol/L: 16.7866 
 
 Surface and Volume Properties
  Accessible surface: 639.726  Positive charged surface: 198.68  Negative charged surface: 441.046  Volume: 365
  Hydrophobic surface: 529.057  Hydrophilic surface: 110.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.