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COMGENEX-ZINC06836047

 MMsINC code: MMs01214727
Type: Neutral
Formula: C21H23FN2O2S
SMILES:   S1CC(=O)N(C(C(=O)NCC(C)C)c2ccccc2)C1c1ccc(F)cc1
InChI:   InChI=1/C21H23FN2O2S/c1-14(2)12-23-20(26)19(15-6-4-3-5-7-15)24-18(25)13-27-21(24)16-8-10-17(22)11-9-16/h3-11,14,19,21H,12-13H2,1-2H3,(H,23,26)/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.491 g/mol  logS: -5.41267  SlogP: 4.1042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268226  Sterimol/B1: 4.22559  Sterimol/B2: 5.25294  Sterimol/B3: 5.31906
  Sterimol/B4: 6.74742  Sterimol/L: 14.4364 
 
 Surface and Volume Properties
  Accessible surface: 607.672  Positive charged surface: 361.284  Negative charged surface: 246.388  Volume: 362.5
  Hydrophobic surface: 485.065  Hydrophilic surface: 122.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.