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ASINEX-ZINC01381460

 MMsINC code: MMs00253242
Type: Neutral
Formula: C17H19FN4O2S2
SMILES:   s1c(nnc1SCC(=O)NC1CCCCC1)NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C17H19FN4O2S2/c18-12-8-6-11(7-9-12)15(24)20-16-21-22-17(26-16)25-10-14(23)19-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,19,23)(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -6.85491  SlogP: 3.4705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140022  Sterimol/B1: 2.46517  Sterimol/B2: 3.11243  Sterimol/B3: 3.51803
  Sterimol/B4: 6.11488  Sterimol/L: 23.2846 
 
 Surface and Volume Properties
  Accessible surface: 650.662  Positive charged surface: 364.515  Negative charged surface: 286.147  Volume: 345.25
  Hydrophobic surface: 486.283  Hydrophilic surface: 164.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.