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COMGENEX-ZINC04592021

 MMsINC code: MMs01151087
Type: Neutral
Formula: C18H23FN2OS
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CNC(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/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.459 g/mol  logS: -3.9177  SlogP: 4.3369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841151  Sterimol/B1: 2.62727  Sterimol/B2: 2.83144  Sterimol/B3: 4.17647
  Sterimol/B4: 10.3026  Sterimol/L: 13.9208 
 
 Surface and Volume Properties
  Accessible surface: 585.041  Positive charged surface: 339.255  Negative charged surface: 245.785  Volume: 330.625
  Hydrophobic surface: 499.9  Hydrophilic surface: 85.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs01151088
COMGENEX-ZINC04592021