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IBS-ZINC06759497

 MMsINC code: MMs01969753
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c(nc(C)c1C(=O)NCCc1cc(OC)c(OC)cc1)-c1ccccc1
InChI:   InChI=1/C21H22N2O3S/c1-14-19(27-21(23-14)16-7-5-4-6-8-16)20(24)22-12-11-15-9-10-17(25-2)18(13-15)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.48274  SlogP: 4.10819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639222  Sterimol/B1: 2.12323  Sterimol/B2: 4.62254  Sterimol/B3: 4.78635
  Sterimol/B4: 8.38824  Sterimol/L: 21.7071 
 
 Surface and Volume Properties
  Accessible surface: 686.632  Positive charged surface: 460.21  Negative charged surface: 226.421  Volume: 366.5
  Hydrophobic surface: 617.14  Hydrophilic surface: 69.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.