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ASINEX-ZINC04860633

 MMsINC code: MMs00387394
Type: Ionized
Formula: C20H25FN5O2S+
SMILES:   S(CC(=O)Nc1cc(F)ccc1)c1nnc(n1CCC[NH+](C)C)-c1ccoc1C
InChI:   InChI=1/C20H24FN5O2S/c1-14-17(8-11-28-14)19-23-24-20(26(19)10-5-9-25(2)3)29-13-18(27)22-16-7-4-6-15(21)12-16/h4,6-8,11-12H,5,9-10,13H2,1-3H3,(H,22,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -6.46491  SlogP: 2.51742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521911  Sterimol/B1: 2.10301  Sterimol/B2: 2.41643  Sterimol/B3: 5.73735
  Sterimol/B4: 10.4955  Sterimol/L: 19.306 
 
 Surface and Volume Properties
  Accessible surface: 725.529  Positive charged surface: 453.535  Negative charged surface: 271.994  Volume: 397.125
  Hydrophobic surface: 548.035  Hydrophilic surface: 177.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs00387393
ASINEX-ZINC04860633