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ENAMINE-ZINC03575641

 MMsINC code: MMs01515645
Type: Neutral
Formula: C20H19N3O5S
SMILES:   s1c(ccc1C)C(OCC(=O)C=1C(=O)N(C)C(=O)N(Cc2ccccc2)C=1N)=O
InChI:   InChI=1/C20H19N3O5S/c1-12-8-9-15(29-12)19(26)28-11-14(24)16-17(21)23(20(27)22(2)18(16)25)10-13-6-4-3-5-7-13/h3-9H,10-11,21H2,1-2H3

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Potential Energy
Epot(MMFF94)=51.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -4.65216  SlogP: 2.31332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041504  Sterimol/B1: 3.32143  Sterimol/B2: 3.68544  Sterimol/B3: 4.05208
  Sterimol/B4: 8.26855  Sterimol/L: 19.4366 
 
 Surface and Volume Properties
  Accessible surface: 657.067  Positive charged surface: 393.687  Negative charged surface: 263.38  Volume: 363.75
  Hydrophobic surface: 498.801  Hydrophilic surface: 158.266
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.