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ENAMINE-ZINC06604611

 MMsINC code: MMs01684527
Type: Neutral
Formula: C19H22N2O4S
SMILES:   s1cccc1CN(C(=O)CN1CCOCC1)c1cc2OCCOc2cc1
InChI:   InChI=1/C19H22N2O4S/c22-19(14-20-5-7-23-8-6-20)21(13-16-2-1-11-26-16)15-3-4-17-18(12-15)25-10-9-24-17/h1-4,11-12H,5-10,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -3.49452  SlogP: 2.6511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825477  Sterimol/B1: 2.94944  Sterimol/B2: 3.84443  Sterimol/B3: 4.02179
  Sterimol/B4: 10.0689  Sterimol/L: 16.7402 
 
 Surface and Volume Properties
  Accessible surface: 614.337  Positive charged surface: 440.034  Negative charged surface: 174.303  Volume: 345
  Hydrophobic surface: 551.676  Hydrophilic surface: 62.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.