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ASINEX-ZINC01342522

 MMsINC code: MMs00240409
Type: Neutral
Formula: C20H29N3OS
SMILES:   S(CC(=O)N(C(C)C)C(C)C)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C20H29N3OS/c1-13(2)23(14(3)4)17(24)12-25-18-15-10-8-9-11-16(15)21-19(22-18)20(5,6)7/h8-11,13-14H,12H2,1-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.538 g/mol  logS: -5.4401  SlogP: 4.6648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798187  Sterimol/B1: 2.90003  Sterimol/B2: 3.77669  Sterimol/B3: 4.45409
  Sterimol/B4: 8.12442  Sterimol/L: 15.9651 
 
 Surface and Volume Properties
  Accessible surface: 614.191  Positive charged surface: 386.271  Negative charged surface: 222.672  Volume: 370
  Hydrophobic surface: 439.852  Hydrophilic surface: 174.339
 
 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.