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COMGENEX-ZINC06740764

 MMsINC code: MMs01199603
Type: Ionized
Formula: C21H31FN3O2S+
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C1CCCCC1)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C21H30FN3O2S/c1-24(2)13-12-23-19(26)18-14-28-21(16-6-4-3-5-7-16)25(18)20(27)15-8-10-17(22)11-9-15/h8-11,16,18,21H,3-7,12-14H2,1-2H3,(H,23,26)/p+1/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.562 g/mol  logS: -4.96189  SlogP: 1.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249084  Sterimol/B1: 2.68763  Sterimol/B2: 6.34243  Sterimol/B3: 6.91657
  Sterimol/B4: 8.17075  Sterimol/L: 13.9003 
 
 Surface and Volume Properties
  Accessible surface: 673.767  Positive charged surface: 498.455  Negative charged surface: 175.312  Volume: 400.5
  Hydrophobic surface: 541.616  Hydrophilic surface: 132.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01199602
COMGENEX-ZINC06740764