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CHEMBLOCK-ZINC02287239

 MMsINC code: MMs00530971
Type: Neutral
Formula: C17H13Cl2N3OS2
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C17H13Cl2N3OS2/c18-9-5-6-11(13(19)7-9)15(23)21-17(24)22-16-12(8-20)10-3-1-2-4-14(10)25-16/h5-7H,1-4H2,(H2,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.349 g/mol  logS: -7.69169  SlogP: 4.93212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00903778  Sterimol/B1: 2.90309  Sterimol/B2: 3.01676  Sterimol/B3: 4.35666
  Sterimol/B4: 6.42625  Sterimol/L: 19.5729 
 
 Surface and Volume Properties
  Accessible surface: 605.226  Positive charged surface: 286.441  Negative charged surface: 318.785  Volume: 335.5
  Hydrophobic surface: 452.33  Hydrophilic surface: 152.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.