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ASINEX-ZINC01342528

 MMsINC code: MMs00240412
Type: Neutral
Formula: C20H27N3OS
SMILES:   S(CC(=O)N1CCCCCC1)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C20H27N3OS/c1-20(2,3)19-21-16-11-7-6-10-15(16)18(22-19)25-14-17(24)23-12-8-4-5-9-13-23/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.08718  SlogP: 4.422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620678  Sterimol/B1: 2.30495  Sterimol/B2: 2.57081  Sterimol/B3: 4.90682
  Sterimol/B4: 9.2519  Sterimol/L: 15.8914 
 
 Surface and Volume Properties
  Accessible surface: 622.343  Positive charged surface: 414.848  Negative charged surface: 201.959  Volume: 359.5
  Hydrophobic surface: 501.848  Hydrophilic surface: 120.495
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.