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ENAMINE-ZINC03315721

 MMsINC code: MMs01366778
Type: Neutral
Formula: C16H12Cl2N4S
SMILES:   Clc1cc(Cl)ccc1C=1N(\N=C\c2ccncc2)/C(/SC=1)=N\C
InChI:   InChI=1/C16H12Cl2N4S/c1-19-16-22(21-9-11-4-6-20-7-5-11)15(10-23-16)13-3-2-12(17)8-14(13)18/h2-10H,1H3/b19-16+,21-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.272 g/mol  logS: -4.67646  SlogP: 4.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211331  Sterimol/B1: 3.05443  Sterimol/B2: 3.23082  Sterimol/B3: 5.25905
  Sterimol/B4: 9.20657  Sterimol/L: 11.789 
 
 Surface and Volume Properties
  Accessible surface: 558.038  Positive charged surface: 282.245  Negative charged surface: 275.794  Volume: 310.625
  Hydrophobic surface: 464.471  Hydrophilic surface: 93.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.