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ASINEX-ZINC04894929

 MMsINC code: MMs00397479
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)NCCC)c1nc(nc2c1cc(cc2)CC)-c1ccccc1
InChI:   InChI=1/C21H23N3OS/c1-3-12-22-19(25)14-26-21-17-13-15(4-2)10-11-18(17)23-20(24-21)16-8-6-5-7-9-16/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -7.84343  SlogP: 4.47747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174865  Sterimol/B1: 2.52717  Sterimol/B2: 2.94523  Sterimol/B3: 4.93237
  Sterimol/B4: 10.2854  Sterimol/L: 17.8657 
 
 Surface and Volume Properties
  Accessible surface: 674.833  Positive charged surface: 419.811  Negative charged surface: 244.783  Volume: 362.875
  Hydrophobic surface: 520.139  Hydrophilic surface: 154.694
 
 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.