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ASINEX-ZINC01356334

 MMsINC code: MMs00244464
Type: Neutral
Formula: C17H16FN3OS2
SMILES:   s1c(nnc1N(C(=O)Cc1sccc1)CCC)-c1ccc(F)cc1
InChI:   InChI=1/C17H16FN3OS2/c1-2-9-21(15(22)11-14-4-3-10-23-14)17-20-19-16(24-17)12-5-7-13(18)8-6-12/h3-8,10H,2,9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.465 g/mol  logS: -6.56485  SlogP: 4.39137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366452  Sterimol/B1: 2.09585  Sterimol/B2: 3.41658  Sterimol/B3: 3.82337
  Sterimol/B4: 10.2076  Sterimol/L: 16.456 
 
 Surface and Volume Properties
  Accessible surface: 599.075  Positive charged surface: 297.811  Negative charged surface: 301.264  Volume: 323
  Hydrophobic surface: 513.595  Hydrophilic surface: 85.48
 
 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.