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ENAMINE-ZINC03567251

 MMsINC code: MMs01512117
Type: Neutral
Formula: C19H20N4O4S
SMILES:   s1cc(nc1NCC=C)C(OCC(=O)N1c2c(NC(=O)C1(C)C)cccc2)=O
InChI:   InChI=1/C19H20N4O4S/c1-4-9-20-18-22-13(11-28-18)16(25)27-10-15(24)23-14-8-6-5-7-12(14)21-17(26)19(23,2)3/h4-8,11H,1,9-10H2,2-3H3,(H,20,22)(H,21,26)

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Potential Energy
Epot(MMFF94)=185.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -4.57938  SlogP: 2.6617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282758  Sterimol/B1: 2.52967  Sterimol/B2: 3.06269  Sterimol/B3: 4.0366
  Sterimol/B4: 8.40019  Sterimol/L: 18.6772 
 
 Surface and Volume Properties
  Accessible surface: 660.02  Positive charged surface: 364.152  Negative charged surface: 295.868  Volume: 356.375
  Hydrophobic surface: 402.264  Hydrophilic surface: 257.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.