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ASINEX-ZINC04814719

 MMsINC code: MMs00372623
Type: Neutral
Formula: C18H18FN5OS2
SMILES:   s1c(C)c(nc1NC(=O)CSc1nnc(n1CC=C)-c1ccccc1F)C
InChI:   InChI=1/C18H18FN5OS2/c1-4-9-24-16(13-7-5-6-8-14(13)19)22-23-18(24)26-10-15(25)21-17-20-11(2)12(3)27-17/h4-8H,1,9-10H2,2-3H3,(H,20,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.07198  SlogP: 4.34074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237841  Sterimol/B1: 2.96921  Sterimol/B2: 3.29936  Sterimol/B3: 3.79323
  Sterimol/B4: 6.0687  Sterimol/L: 21.2635 
 
 Surface and Volume Properties
  Accessible surface: 662.172  Positive charged surface: 361.858  Negative charged surface: 300.313  Volume: 358.875
  Hydrophobic surface: 481.81  Hydrophilic surface: 180.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.