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IFLAB-ZINC04061695

 MMsINC code: MMs02010814
Type: Ionized
Formula: C21H29FN3OS+
SMILES:   s1cccc1C([NH+]1CCN(CC1)c1ccc(F)cc1)C(NC(=O)CCC)C
InChI:   InChI=1/C21H28FN3OS/c1-3-5-20(26)23-16(2)21(19-6-4-15-27-19)25-13-11-24(12-14-25)18-9-7-17(22)8-10-18/h4,6-10,15-16,21H,3,5,11-14H2,1-2H3,(H,23,26)/p+1/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.547 g/mol  logS: -4.42831  SlogP: 2.7337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851149  Sterimol/B1: 3.25091  Sterimol/B2: 3.79889  Sterimol/B3: 4.78972
  Sterimol/B4: 6.61586  Sterimol/L: 20.0581 
 
 Surface and Volume Properties
  Accessible surface: 673.543  Positive charged surface: 438.773  Negative charged surface: 234.77  Volume: 394.375
  Hydrophobic surface: 578.585  Hydrophilic surface: 94.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02010813
IFLAB-ZINC04061695