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ASINEX-ZINC00906813

 MMsINC code: MMs00215312
Type: Neutral
Formula: C22H26ClN5OS
SMILES:   Clc1ccc(NCc2nnc(SC(C(=O)Nc3c(cccc3C)C)C)n2CC)cc1
InChI:   InChI=1/C22H26ClN5OS/c1-5-28-19(13-24-18-11-9-17(23)10-12-18)26-27-22(28)30-16(4)21(29)25-20-14(2)7-6-8-15(20)3/h6-12,16,24H,5,13H2,1-4H3,(H,25,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.003 g/mol  logS: -6.60279  SlogP: 5.83244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608112  Sterimol/B1: 2.20124  Sterimol/B2: 4.54576  Sterimol/B3: 4.57664
  Sterimol/B4: 7.35548  Sterimol/L: 23.3294 
 
 Surface and Volume Properties
  Accessible surface: 739.177  Positive charged surface: 404.125  Negative charged surface: 335.052  Volume: 418.875
  Hydrophobic surface: 596.655  Hydrophilic surface: 142.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.