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CHEMBLOCK-ZINC00720055

 MMsINC code: MMs00508831
Type: Neutral
Formula: C17H14ClFN4OS2
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2CC=C)-c2sccc2)ccc1F
InChI:   InChI=1/C17H14ClFN4OS2/c1-2-7-23-16(14-4-3-8-25-14)21-22-17(23)26-10-15(24)20-11-5-6-13(19)12(18)9-11/h2-6,8-9H,1,7,10H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -7.33067  SlogP: 4.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129803  Sterimol/B1: 2.18308  Sterimol/B2: 2.42832  Sterimol/B3: 3.29694
  Sterimol/B4: 7.9769  Sterimol/L: 20.5578 
 
 Surface and Volume Properties
  Accessible surface: 645.881  Positive charged surface: 294.74  Negative charged surface: 351.14  Volume: 344.125
  Hydrophobic surface: 486.19  Hydrophilic surface: 159.691
 
 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.