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PUBCHEM-ZINC05789081

 MMsINC code: MMs03385460
Type: Neutral
Formula: C18H15ClN4S
SMILES:   Clc1cc(ccc1)C1=NNC(=S)N1\N=C\C(=C\c1ccccc1)\C
InChI:   InChI=1/C18H15ClN4S/c1-13(10-14-6-3-2-4-7-14)12-20-23-17(21-22-18(23)24)15-8-5-9-16(19)11-15/h2-12H,1H3,(H,22,24)/b13-10-,20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.865 g/mol  logS: -6.32667  SlogP: 4.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194237  Sterimol/B1: 2.71445  Sterimol/B2: 3.69259  Sterimol/B3: 5.66214
  Sterimol/B4: 8.26606  Sterimol/L: 14.9919 
 
 Surface and Volume Properties
  Accessible surface: 579.678  Positive charged surface: 260.579  Negative charged surface: 319.099  Volume: 326.25
  Hydrophobic surface: 441.455  Hydrophilic surface: 138.223
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.