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CHEMDIV-ZINC05057624

 MMsINC code: MMs00984907
Type: Neutral
Formula: C21H27FN2O2S
SMILES:   S(Cc1nc(oc1C)-c1ccccc1F)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C21H27FN2O2S/c1-13-7-6-10-18(14(13)2)23-20(25)12-27-11-19-15(3)26-21(24-19)16-8-4-5-9-17(16)22/h4-5,8-9,13-14,18H,6-7,10-12H2,1-3H3,(H,23,25)/t13-,14+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.523 g/mol  logS: -6.9725  SlogP: 5.22962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358837  Sterimol/B1: 2.0861  Sterimol/B2: 3.03683  Sterimol/B3: 4.4509
  Sterimol/B4: 8.39834  Sterimol/L: 20.6961 
 
 Surface and Volume Properties
  Accessible surface: 693.036  Positive charged surface: 443.079  Negative charged surface: 249.957  Volume: 378.25
  Hydrophobic surface: 573.229  Hydrophilic surface: 119.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.