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ASINEX-ZINC05001788

 MMsINC code: MMs00431074
Type: Neutral
Formula: C15H18ClFN4OS
SMILES:   Clc1cccc(F)c1CC(=O)NCCc1nnc(SC)n1CC
InChI:   InChI=1/C15H18ClFN4OS/c1-3-21-13(19-20-15(21)23-2)7-8-18-14(22)9-10-11(16)5-4-6-12(10)17/h4-6H,3,7-9H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.853 g/mol  logS: -4.7258  SlogP: 2.98014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692928  Sterimol/B1: 2.4071  Sterimol/B2: 3.90774  Sterimol/B3: 4.05109
  Sterimol/B4: 7.02424  Sterimol/L: 18.24 
 
 Surface and Volume Properties
  Accessible surface: 610.141  Positive charged surface: 328.64  Negative charged surface: 281.501  Volume: 318.125
  Hydrophobic surface: 468.345  Hydrophilic surface: 141.796
 
 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.