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ASINEX-ZINC00906811

 MMsINC code: MMs00215310
Type: Neutral
Formula: C21H24ClN5OS
SMILES:   Clc1ccc(NCc2nnc(SC(C(=O)Nc3ccc(cc3)C)C)n2CC)cc1
InChI:   InChI=1/C21H24ClN5OS/c1-4-27-19(13-23-17-11-7-16(22)8-12-17)25-26-21(27)29-15(3)20(28)24-18-9-5-14(2)6-10-18/h5-12,15,23H,4,13H2,1-3H3,(H,24,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.976 g/mol  logS: -6.75577  SlogP: 5.52402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406547  Sterimol/B1: 1.969  Sterimol/B2: 2.4526  Sterimol/B3: 5.69416
  Sterimol/B4: 7.5778  Sterimol/L: 24.4647 
 
 Surface and Volume Properties
  Accessible surface: 741.709  Positive charged surface: 404.712  Negative charged surface: 336.997  Volume: 405.375
  Hydrophobic surface: 586.187  Hydrophilic surface: 155.522
 
 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.