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ENAMINE-ZINC03217572

MMsINC code: MMs01311168

Type: Ionized
Formula: C19H24F3N2O2S+
SMILES:   s1cccc1COCC(O)C[NH+]1CCN(CC1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H23F3N2O2S/c20-19(21,22)15-3-1-4-16(11-15)24-8-6-23(7-9-24)12-17(25)13-26-14-18-5-2-10-27-18/h1-5,10-11,17,25H,6-9,12-14H2/p+1/t17-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.473 g/mol  logS: -3.90585  SlogP: 2.6274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358533  Sterimol/B1: 2.52171  Sterimol/B2: 3.28777  Sterimol/B3: 4.23451
  Sterimol/B4: 6.31419  Sterimol/L: 21.0018 
 
 Surface and Volume Properties
  Accessible surface: 669.53  Positive charged surface: 391.072  Negative charged surface: 278.459  Volume: 361.375
  Hydrophobic surface: 503.863  Hydrophilic surface: 165.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01311167
ENAMINE-ZINC03217572