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PUBCHEM-ZINC02606694

 MMsINC code: MMs02905995
Type: Neutral
Formula: C22H20N2O4S
SMILES:   s1cc(c2c1N=CN(CC(OCCOCC)=O)C2=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H20N2O4S/c1-2-27-9-10-28-19(25)12-24-14-23-21-20(22(24)26)18(13-29-21)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,13-14H,2,9-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=75.7287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -7.12903  SlogP: 4.2636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555605  Sterimol/B1: 3.61715  Sterimol/B2: 4.3179  Sterimol/B3: 5.16725
  Sterimol/B4: 7.58956  Sterimol/L: 19.311 
 
 Surface and Volume Properties
  Accessible surface: 704.337  Positive charged surface: 431.764  Negative charged surface: 260.636  Volume: 377.75
  Hydrophobic surface: 581.803  Hydrophilic surface: 122.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.