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COMGENEX-ZINC04592021

 MMsINC code: MMs01151088
Type: Ionized
Formula: C18H24FN2OS+
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)C[NH2+]C(CC)C
InChI:   InChI=1/C18H23FN2OS/c1-3-14(2)20-11-18(22)21(13-17-5-4-10-23-17)12-15-6-8-16(19)9-7-15/h4-10,14,20H,3,11-13H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.467 g/mol  logS: -3.89331  SlogP: 3.3107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686584  Sterimol/B1: 2.99579  Sterimol/B2: 3.85021  Sterimol/B3: 4.1897
  Sterimol/B4: 9.10777  Sterimol/L: 14.9991 
 
 Surface and Volume Properties
  Accessible surface: 608.933  Positive charged surface: 360.417  Negative charged surface: 248.515  Volume: 337.625
  Hydrophobic surface: 522.252  Hydrophilic surface: 86.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01151087
COMGENEX-ZINC04592021