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ENAMINE-ZINC02656286

 MMsINC code: MMs01279137
Type: Neutral
Formula: C19H27N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CC(=O)N(CCOC)C1=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C19H27N3O5S/c1-14-4-5-16(12-15(14)2)28(25,26)21-8-6-20(7-9-21)17-13-18(23)22(19(17)24)10-11-27-3/h4-5,12,17H,6-11,13H2,1-3H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.507 g/mol  logS: -2.9203  SlogP: 0.38364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11212  Sterimol/B1: 2.61827  Sterimol/B2: 3.1004  Sterimol/B3: 5.96619
  Sterimol/B4: 7.76001  Sterimol/L: 16.6809 
 
 Surface and Volume Properties
  Accessible surface: 660.729  Positive charged surface: 468.251  Negative charged surface: 192.477  Volume: 375.75
  Hydrophobic surface: 539.191  Hydrophilic surface: 121.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.