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ENAMINE-ZINC07007627

 MMsINC code: MMs01720188
Type: Neutral
Formula: C20H22FN3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NC(=O)Cc1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C20H22FN3O4S/c21-17-6-8-18(9-7-17)29(27,28)24-12-10-23(11-13-24)15-20(26)22-19(25)14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,22,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -4.0294  SlogP: 1.01747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046962  Sterimol/B1: 3.03137  Sterimol/B2: 3.6041  Sterimol/B3: 4.54916
  Sterimol/B4: 6.82711  Sterimol/L: 19.8075 
 
 Surface and Volume Properties
  Accessible surface: 676.381  Positive charged surface: 409.614  Negative charged surface: 266.768  Volume: 372
  Hydrophobic surface: 553.673  Hydrophilic surface: 122.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01720189
ENAMINE-ZINC07007627