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ASINEX-ZINC01349358

 MMsINC code: MMs00242555
Type: Neutral
Formula: C21H21FN4S2
SMILES:   s1cc(nc1N1CCN(CC1)C(=S)Nc1ccccc1C)-c1ccc(F)cc1
InChI:   InChI=1/C21H21FN4S2/c1-15-4-2-3-5-18(15)23-20(27)25-10-12-26(13-11-25)21-24-19(14-28-21)16-6-8-17(22)9-7-16/h2-9,14H,10-13H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.557 g/mol  logS: -6.96837  SlogP: 4.77662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436765  Sterimol/B1: 2.23054  Sterimol/B2: 2.79064  Sterimol/B3: 4.72267
  Sterimol/B4: 7.39492  Sterimol/L: 20.4433 
 
 Surface and Volume Properties
  Accessible surface: 666.342  Positive charged surface: 365.992  Negative charged surface: 300.351  Volume: 380
  Hydrophobic surface: 588.289  Hydrophilic surface: 78.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.