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ENAMINE-ZINC05326194

 MMsINC code: MMs01607603
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S(CC(OC)=O)c1nnc(n1CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O3S/c1-25-17-10-8-16(9-11-17)19-21-22-20(27-14-18(24)26-2)23(19)13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -6.47411  SlogP: 3.72787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0161805  Sterimol/B1: 2.58733  Sterimol/B2: 2.67517  Sterimol/B3: 3.05725
  Sterimol/B4: 10.6427  Sterimol/L: 19.686 
 
 Surface and Volume Properties
  Accessible surface: 663.054  Positive charged surface: 424.519  Negative charged surface: 238.535  Volume: 362.625
  Hydrophobic surface: 544.634  Hydrophilic surface: 118.42
 
 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.