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PUBCHEM-ZINC03238024

 MMsINC code: MMs03009101
Type: Neutral
Formula: C27H16Cl4N4S
SMILES:   ClC=1N=C(N(/C(/SC=1c1c(Cl)cncc1Cl)=C(\Cl)/c1ccccc1)c1ccccc1)
c1ccncc1
InChI:   InChI=1/C27H16Cl4N4S/c28-20-15-33-16-21(29)22(20)24-25(31)34-26(18-11-13-32-14-12-18)35(19-9-5-2-6-10-19)27(36-24)23(30)17-7-3-1-4-8-17/h1-16H/b27-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=249.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.331 g/mol  logS: -9.88879  SlogP: 9.0225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159813  Sterimol/B1: 2.097  Sterimol/B2: 3.69624  Sterimol/B3: 5.01552
  Sterimol/B4: 9.82856  Sterimol/L: 14.5471 
 
 Surface and Volume Properties
  Accessible surface: 708.834  Positive charged surface: 365.355  Negative charged surface: 343.478  Volume: 470.25
  Hydrophobic surface: 651.728  Hydrophilic surface: 57.106
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.