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ASINEX-ZINC04231119

 MMsINC code: MMs00320619
Type: Neutral
Formula: C20H22N2O5S
SMILES:   s1cccc1C(=O)N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCCO
InChI:   InChI=1/C20H22N2O5S/c1-26-16-10-13-9-14(19(24)21-15(13)11-17(16)27-2)12-22(6-4-7-23)20(25)18-5-3-8-28-18/h3,5,8-11,23H,4,6-7,12H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=129.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -3.96592  SlogP: 2.6256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861487  Sterimol/B1: 2.7478  Sterimol/B2: 3.37809  Sterimol/B3: 4.85825
  Sterimol/B4: 7.56967  Sterimol/L: 16.9344 
 
 Surface and Volume Properties
  Accessible surface: 653.535  Positive charged surface: 459.247  Negative charged surface: 194.288  Volume: 363.875
  Hydrophobic surface: 492.991  Hydrophilic surface: 160.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.