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ENAMINE-ZINC03538320

 MMsINC code: MMs01497352
Type: Neutral
Formula: C19H21N3O4S2
SMILES:   s1cccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1
InChI:   InChI=1/C19H21N3O4S2/c23-18(15-20-19(24)17-7-4-13-27-17)21-9-11-22(12-10-21)28(25,26)14-8-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,20,24)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.526 g/mol  logS: -3.47761  SlogP: 1.6228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588182  Sterimol/B1: 2.18435  Sterimol/B2: 3.40433  Sterimol/B3: 4.68838
  Sterimol/B4: 7.65917  Sterimol/L: 20.9847 
 
 Surface and Volume Properties
  Accessible surface: 691.067  Positive charged surface: 368.349  Negative charged surface: 322.718  Volume: 369.5
  Hydrophobic surface: 555.195  Hydrophilic surface: 135.872
 
 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.