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ENAMINE-ZINC05736676

 MMsINC code: MMs01637130
Type: Neutral
Formula: C24H21N3OS
SMILES:   S\1C=C(N(CCc2ccccc2)/C/1=N/N=C/c1ccc(O)cc1)c1ccccc1
InChI:   InChI=1/C24H21N3OS/c28-22-13-11-20(12-14-22)17-25-26-24-27(16-15-19-7-3-1-4-8-19)23(18-29-24)21-9-5-2-6-10-21/h1-14,17-18,28H,15-16H2/b25-17+,26-24-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.518 g/mol  logS: -5.93344  SlogP: 5.37217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302266  Sterimol/B1: 2.42015  Sterimol/B2: 3.16681  Sterimol/B3: 3.77017
  Sterimol/B4: 10.358  Sterimol/L: 19.1208 
 
 Surface and Volume Properties
  Accessible surface: 692.631  Positive charged surface: 385.478  Negative charged surface: 307.152  Volume: 390.75
  Hydrophobic surface: 558.687  Hydrophilic surface: 133.944
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.