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ENAMINE-ZINC05521746

 MMsINC code: MMs01619725
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C21H21N3O2S/c1-15-4-2-3-5-18(15)23-10-12-24(13-11-23)21-22-20(26)19(27-21)14-16-6-8-17(25)9-7-16/h2-9,14,25H,10-13H2,1H3/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.74855  SlogP: 3.49312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416629  Sterimol/B1: 2.63751  Sterimol/B2: 2.66896  Sterimol/B3: 4.52124
  Sterimol/B4: 6.18486  Sterimol/L: 19.9911 
 
 Surface and Volume Properties
  Accessible surface: 639.476  Positive charged surface: 398.536  Negative charged surface: 240.94  Volume: 361.125
  Hydrophobic surface: 478.351  Hydrophilic surface: 161.125
 
 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.