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COMGENEX-ZINC04926055

 MMsINC code: MMs01169970
Type: Neutral
Formula: C18H26FN2O3S+
SMILES:   S1CCN(C(=O)C[NH+](CCCC)CC(OC)=O)C1c1ccc(F)cc1
InChI:   InChI=1/C18H25FN2O3S/c1-3-4-9-20(13-17(23)24-2)12-16(22)21-10-11-25-18(21)14-5-7-15(19)8-6-14/h5-8,18H,3-4,9-13H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.481 g/mol  logS: -4.06732  SlogP: 1.3532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226763  Sterimol/B1: 2.56538  Sterimol/B2: 2.79975  Sterimol/B3: 7.07461
  Sterimol/B4: 8.86642  Sterimol/L: 15.4002 
 
 Surface and Volume Properties
  Accessible surface: 642.624  Positive charged surface: 444.462  Negative charged surface: 198.162  Volume: 357.375
  Hydrophobic surface: 508.703  Hydrophilic surface: 133.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01169971
COMGENEX-ZINC04926055