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CHEMDIV-ZINC06943623

 MMsINC code: MMs01067096
Type: Ionized
Formula: C19H27FN3O2S+
SMILES:   S1CC(N(C(=O)CC)C12CC[NH+](CC2)C)C(=O)NCc1cc(F)ccc1
InChI:   InChI=1/C19H26FN3O2S/c1-3-17(24)23-16(13-26-19(23)7-9-22(2)10-8-19)18(25)21-12-14-5-4-6-15(20)11-14/h4-6,11,16H,3,7-10,12-13H2,1-2H3,(H,21,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.508 g/mol  logS: -3.72426  SlogP: 1.0671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794273  Sterimol/B1: 2.05544  Sterimol/B2: 3.89482  Sterimol/B3: 3.97237
  Sterimol/B4: 8.04784  Sterimol/L: 18.0443 
 
 Surface and Volume Properties
  Accessible surface: 626.607  Positive charged surface: 435.431  Negative charged surface: 191.176  Volume: 366.75
  Hydrophobic surface: 486.9  Hydrophilic surface: 139.707
 
 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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Parent related molecule:


MMs01067095
CHEMDIV-ZINC06943623