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ASINEX-ZINC00924737

 MMsINC code: MMs00222963
Type: Neutral
Formula: C22H21N3OS2
SMILES:   s1c2c(CCCC2)c(C#N)c1C(=O)CSc1ncc(n1CC)-c1ccccc1
InChI:   InChI=1/C22H21N3OS2/c1-2-25-18(15-8-4-3-5-9-15)13-24-22(25)27-14-19(26)21-17(12-23)16-10-6-7-11-20(16)28-21/h3-5,8-9,13H,2,6-7,10-11,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -7.5743  SlogP: 5.62332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012776  Sterimol/B1: 2.22372  Sterimol/B2: 3.05354  Sterimol/B3: 3.52401
  Sterimol/B4: 7.40492  Sterimol/L: 21.1904 
 
 Surface and Volume Properties
  Accessible surface: 681.743  Positive charged surface: 415.012  Negative charged surface: 266.731  Volume: 383.75
  Hydrophobic surface: 527.134  Hydrophilic surface: 154.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.