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ENAMINE-ZINC03415217

MMsINC code: MMs01428354

Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(=O)(=O)(CCC(=O)Nc1ccccc1N1CCOCC1)c1ccccc1
InChI:   InChI=1/C19H22N2O4S/c22-19(10-15-26(23,24)16-6-2-1-3-7-16)20-17-8-4-5-9-18(17)21-11-13-25-14-12-21/h1-9H,10-15H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -3.62281  SlogP: 2.3257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592851  Sterimol/B1: 3.30196  Sterimol/B2: 4.61447  Sterimol/B3: 4.76637
  Sterimol/B4: 5.74995  Sterimol/L: 17.7197 
 
 Surface and Volume Properties
  Accessible surface: 643.535  Positive charged surface: 406.459  Negative charged surface: 237.075  Volume: 347.625
  Hydrophobic surface: 533.771  Hydrophilic surface: 109.764
 
 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.