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ASINEX-ZINC05001387

 MMsINC code: MMs00430547
Type: Neutral
Formula: C23H25FN4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C)C1CCN(CC1)C(=O)Cc1ccc(F)cc1
InChI:   InChI=1/C23H25FN4OS/c1-27-22(25-26-23(27)30-16-18-5-3-2-4-6-18)19-11-13-28(14-12-19)21(29)15-17-7-9-20(24)10-8-17/h2-10,19H,11-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -5.75315  SlogP: 4.82077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356579  Sterimol/B1: 2.00387  Sterimol/B2: 3.35165  Sterimol/B3: 4.07825
  Sterimol/B4: 7.84027  Sterimol/L: 23.9234 
 
 Surface and Volume Properties
  Accessible surface: 722.407  Positive charged surface: 453.193  Negative charged surface: 269.213  Volume: 406.375
  Hydrophobic surface: 626.396  Hydrophilic surface: 96.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.