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ENAMINE-ZINC06586467

 MMsINC code: MMs01678518
Type: Neutral
Formula: C23H20N2O3S
SMILES:   s1cccc1\C=C\1/CCc2c/1nc1c(cccc1)c2C(OCC(=O)NCC=C)=O
InChI:   InChI=1/C23H20N2O3S/c1-2-11-24-20(26)14-28-23(27)21-17-7-3-4-8-19(17)25-22-15(9-10-18(21)22)13-16-6-5-12-29-16/h2-8,12-13H,1,9-11,14H2,(H,24,26)/b15-13+

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Potential Energy
Epot(MMFF94)=99.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -5.3062  SlogP: 4.24207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344956  Sterimol/B1: 2.58403  Sterimol/B2: 3.5344  Sterimol/B3: 4.71451
  Sterimol/B4: 10.5494  Sterimol/L: 20.5788 
 
 Surface and Volume Properties
  Accessible surface: 701.509  Positive charged surface: 384.891  Negative charged surface: 311.743  Volume: 381.625
  Hydrophobic surface: 532.14  Hydrophilic surface: 169.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.