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ENAMINE-ZINC03431491

 MMsINC code: MMs01437916
Type: Tautomer
Formula: C19H26F3N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)N1CCCCC1)C)c1ccccc1C(F)(F)F
InChI:   InChI=1/C19H26F3N3O3S/c1-15(18(26)24-9-5-2-6-10-24)23-11-13-25(14-12-23)29(27,28)17-8-4-3-7-16(17)19(20,21)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.495 g/mol  logS: -3.54966  SlogP: 2.7242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531888  Sterimol/B1: 2.29968  Sterimol/B2: 2.81886  Sterimol/B3: 4.30692
  Sterimol/B4: 7.18416  Sterimol/L: 18.5552 
 
 Surface and Volume Properties
  Accessible surface: 634.286  Positive charged surface: 388.561  Negative charged surface: 245.725  Volume: 370.125
  Hydrophobic surface: 471.619  Hydrophilic surface: 162.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01437915
ENAMINE-ZINC03431491