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ASINEX-ZINC04735967

 MMsINC code: MMs00367710
Type: Neutral
Formula: C19H24FN5O2S
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1C)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C19H24FN5O2S/c1-12(21-18(27)14-9-5-6-10-15(14)20)17-23-24-19(25(17)2)28-11-16(26)22-13-7-3-4-8-13/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,21,27)(H,22,26)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.99706  SlogP: 3.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278724  Sterimol/B1: 2.30443  Sterimol/B2: 2.8101  Sterimol/B3: 5.55505
  Sterimol/B4: 7.86131  Sterimol/L: 21.672 
 
 Surface and Volume Properties
  Accessible surface: 702.405  Positive charged surface: 450.024  Negative charged surface: 252.381  Volume: 374.125
  Hydrophobic surface: 537.953  Hydrophilic surface: 164.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.