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ASINEX-ZINC01342731

 MMsINC code: MMs00240493
Type: Neutral
Formula: C22H19N3OS
SMILES:   s1c2nc3c(cc(cc3)C)cc2c(N)c1C(=O)N1c2c(CC1C)cccc2
InChI:   InChI=1/C22H19N3OS/c1-12-7-8-17-15(9-12)11-16-19(23)20(27-21(16)24-17)22(26)25-13(2)10-14-5-3-4-6-18(14)25/h3-9,11,13H,10,23H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.48 g/mol  logS: -6.96115  SlogP: 4.93149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015797  Sterimol/B1: 3.14549  Sterimol/B2: 3.29963  Sterimol/B3: 4.12052
  Sterimol/B4: 4.86376  Sterimol/L: 19.6994 
 
 Surface and Volume Properties
  Accessible surface: 607.584  Positive charged surface: 348.807  Negative charged surface: 248.126  Volume: 348.5
  Hydrophobic surface: 495.502  Hydrophilic surface: 112.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.