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ASINEX-ZINC01342873

 MMsINC code: MMs00240613
Type: Neutral
Formula: C18H23N3OS
SMILES:   S(CC(=O)N1CCCCC1)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C18H23N3OS/c1-13(2)17-19-15-9-5-4-8-14(15)18(20-17)23-12-16(22)21-10-6-3-7-11-21/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.468 g/mol  logS: -4.68364  SlogP: 3.8578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049576  Sterimol/B1: 2.32635  Sterimol/B2: 2.55039  Sterimol/B3: 4.90893
  Sterimol/B4: 8.70904  Sterimol/L: 16.3607 
 
 Surface and Volume Properties
  Accessible surface: 590.047  Positive charged surface: 389.621  Negative charged surface: 194.73  Volume: 327.125
  Hydrophobic surface: 461.526  Hydrophilic surface: 128.521
 
 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.