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CHEMDIV-ZINC06808791

 MMsINC code: MMs01036315
Type: Neutral
Formula: C21H20N2O2S
SMILES:   s1cc(cc1)C1NC(CC(=N1)c1ccc(OC)cc1)c1ccccc1O
InChI:   InChI=1/C21H20N2O2S/c1-25-16-8-6-14(7-9-16)18-12-19(17-4-2-3-5-20(17)24)23-21(22-18)15-10-11-26-13-15/h2-11,13,19,21,23-24H,12H2,1H3/t19-,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.469 g/mol  logS: -4.34097  SlogP: 4.8758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109657  Sterimol/B1: 3.54311  Sterimol/B2: 3.63848  Sterimol/B3: 4.02118
  Sterimol/B4: 8.49198  Sterimol/L: 15.9249 
 
 Surface and Volume Properties
  Accessible surface: 613.34  Positive charged surface: 353.649  Negative charged surface: 259.691  Volume: 348.25
  Hydrophobic surface: 544.862  Hydrophilic surface: 68.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.