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ENAMINE-ZINC02701948

 MMsINC code: MMs01286045
Type: Neutral
Formula: C19H27N3O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N1CCCCC1)c1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C19H27N3O5S/c1-27-19(24)20-16-7-9-17(10-8-16)28(25,26)22-13-5-6-15(14-22)18(23)21-11-3-2-4-12-21/h7-10,15H,2-6,11-14H2,1H3,(H,20,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.507 g/mol  logS: -2.70694  SlogP: 2.2781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103286  Sterimol/B1: 3.16584  Sterimol/B2: 3.69369  Sterimol/B3: 5.8627
  Sterimol/B4: 7.6288  Sterimol/L: 17.3433 
 
 Surface and Volume Properties
  Accessible surface: 634.896  Positive charged surface: 453.825  Negative charged surface: 181.071  Volume: 371.375
  Hydrophobic surface: 488.823  Hydrophilic surface: 146.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.