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PUBCHEM-ZINC05705516

 MMsINC code: MMs03354507
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S1\C(=C/c2ccccc2O)\C(=O)N=C1N1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C21H21N3O2S/c1-15-6-2-4-8-17(15)23-10-12-24(13-11-23)21-22-20(26)19(27-21)14-16-7-3-5-9-18(16)25/h2-9,14,25H,10-13H2,1H3/b19-14+

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Potential Energy
Epot(MMFF94)=155.562 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: 0.0510548  Sterimol/B1: 2.26293  Sterimol/B2: 3.21286  Sterimol/B3: 3.99341
  Sterimol/B4: 6.29618  Sterimol/L: 19.5746 
 
 Surface and Volume Properties
  Accessible surface: 638.758  Positive charged surface: 400.492  Negative charged surface: 238.266  Volume: 359.625
  Hydrophobic surface: 482.905  Hydrophilic surface: 155.853
 
 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.