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CHEMDIV-ZINC02923326

 MMsINC code: MMs00891794
Type: Neutral
Formula: C20H23N3O4S
SMILES:   s1c2N=CN(CCOCC)C(=O)c2c(C)c1C(=O)Nc1cc(ccc1OC)C
InChI:   InChI=1/C20H23N3O4S/c1-5-27-9-8-23-11-21-19-16(20(23)25)13(3)17(28-19)18(24)22-14-10-12(2)6-7-15(14)26-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=86.9104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -5.22428  SlogP: 3.77794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329516  Sterimol/B1: 2.46135  Sterimol/B2: 2.50849  Sterimol/B3: 4.69478
  Sterimol/B4: 8.4085  Sterimol/L: 18.0243 
 
 Surface and Volume Properties
  Accessible surface: 685.116  Positive charged surface: 477.893  Negative charged surface: 207.223  Volume: 371.625
  Hydrophobic surface: 573.161  Hydrophilic surface: 111.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.