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ASINEX-ZINC01370723

 MMsINC code: MMs00250171
Type: Neutral
Formula: C20H17N5OS2
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ncnc2c1snc2-c1ccccc1
InChI:   InChI=1/C20H17N5OS2/c26-20(15-7-4-12-27-15)25-10-8-24(9-11-25)19-18-17(21-13-22-19)16(23-28-18)14-5-2-1-3-6-14/h1-7,12-13H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.522 g/mol  logS: -5.22851  SlogP: 3.7772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030124  Sterimol/B1: 2.86615  Sterimol/B2: 4.09352  Sterimol/B3: 4.45529
  Sterimol/B4: 5.65497  Sterimol/L: 19.2603 
 
 Surface and Volume Properties
  Accessible surface: 636.155  Positive charged surface: 405.575  Negative charged surface: 230.58  Volume: 360.25
  Hydrophobic surface: 515.658  Hydrophilic surface: 120.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.