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ASINEX-ZINC04736122

 MMsINC code: MMs00367841
Type: Neutral
Formula: C17H16F2N4O2S
SMILES:   S(CC(=O)Nc1ccc(F)cc1F)c1nnc(n1C(C)C)-c1occc1
InChI:   InChI=1/C17H16F2N4O2S/c1-10(2)23-16(14-4-3-7-25-14)21-22-17(23)26-9-15(24)20-13-6-5-11(18)8-12(13)19/h3-8,10H,9H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.403 g/mol  logS: -6.99445  SlogP: 4.2235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025996  Sterimol/B1: 2.43176  Sterimol/B2: 2.52314  Sterimol/B3: 4.76072
  Sterimol/B4: 6.91521  Sterimol/L: 19.8795 
 
 Surface and Volume Properties
  Accessible surface: 612.997  Positive charged surface: 317.864  Negative charged surface: 295.133  Volume: 325.375
  Hydrophobic surface: 477.618  Hydrophilic surface: 135.379
 
 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.