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ASINEX-ZINC00907302

 MMsINC code: MMs00215452
Type: Neutral
Formula: C22H19N3OS
SMILES:   s1c2nc3c(cc(cc3)C)cc2c(N)c1C(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C22H19N3OS/c1-13-8-9-17-15(11-13)12-16-19(23)20(27-21(16)24-17)22(26)25-10-4-6-14-5-2-3-7-18(14)25/h2-3,5,7-9,11-12H,4,6,10,23H2,1H3

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Potential Energy
Epot(MMFF94)=126.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.48 g/mol  logS: -6.83571  SlogP: 4.93309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336506  Sterimol/B1: 2.76809  Sterimol/B2: 3.89232  Sterimol/B3: 4.32691
  Sterimol/B4: 4.92824  Sterimol/L: 19.5121 
 
 Surface and Volume Properties
  Accessible surface: 606.504  Positive charged surface: 352.824  Negative charged surface: 243.442  Volume: 347.5
  Hydrophobic surface: 511.583  Hydrophilic surface: 94.921
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.