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PUBCHEM-ZINC06871316

 MMsINC code: MMs03884744
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1c(ccc1C(=O)NCc1cc2OCOc2cc1)-c1nc2c(n1CC)cccc2
InChI:   InChI=1/C22H19N3O3S/c1-2-25-16-6-4-3-5-15(16)24-21(25)19-9-10-20(29-19)22(26)23-12-14-7-8-17-18(11-14)28-13-27-17/h3-11H,2,12-13H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.35606  SlogP: 4.9762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509554  Sterimol/B1: 1.969  Sterimol/B2: 3.59629  Sterimol/B3: 5.67724
  Sterimol/B4: 7.47191  Sterimol/L: 19.876 
 
 Surface and Volume Properties
  Accessible surface: 676.072  Positive charged surface: 407.544  Negative charged surface: 268.528  Volume: 375.25
  Hydrophobic surface: 527.556  Hydrophilic surface: 148.516
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.