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ASINEX-ZINC01342732

 MMsINC code: MMs00240494
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)Nc1cccc(C)c1C)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C21H23N3OS/c1-4-8-19-22-18-11-6-5-10-16(18)21(24-19)26-13-20(25)23-17-12-7-9-14(2)15(17)3/h5-7,9-12H,4,8,13H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.80718  SlogP: 4.92991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029412  Sterimol/B1: 1.969  Sterimol/B2: 2.49818  Sterimol/B3: 3.99242
  Sterimol/B4: 10.9307  Sterimol/L: 18.3323 
 
 Surface and Volume Properties
  Accessible surface: 667.689  Positive charged surface: 410.148  Negative charged surface: 252.362  Volume: 361.625
  Hydrophobic surface: 557.01  Hydrophilic surface: 110.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.