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ENAMINE-ZINC04895275

 MMsINC code: MMs01562628
Type: Neutral
Formula: C19H29N3O4S2
SMILES:   S(CC(OC(C)(C)C)=O)c1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC
InChI:   InChI=1/C19H29N3O4S2/c1-7-21(8-2)28(24,25)14-10-11-16-15(12-14)20-18(22(16)9-3)27-13-17(23)26-19(4,5)6/h10-12H,7-9,13H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.59 g/mol  logS: -5.60672  SlogP: 3.7869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461932  Sterimol/B1: 2.49741  Sterimol/B2: 3.56264  Sterimol/B3: 4.47087
  Sterimol/B4: 10.9343  Sterimol/L: 18.5221 
 
 Surface and Volume Properties
  Accessible surface: 712.855  Positive charged surface: 460.496  Negative charged surface: 252.359  Volume: 400.5
  Hydrophobic surface: 472.287  Hydrophilic surface: 240.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.