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CHEMDIV-ZINC06920212

 MMsINC code: MMs01063264
Type: Neutral
Formula: C20H22FN3O2S
SMILES:   S(CC1Nc2c(NC1=O)cc(cc2)C(=O)NC(C)C)Cc1cc(F)ccc1
InChI:   InChI=1/C20H22FN3O2S/c1-12(2)22-19(25)14-6-7-16-17(9-14)24-20(26)18(23-16)11-27-10-13-4-3-5-15(21)8-13/h3-9,12,18,23H,10-11H2,1-2H3,(H,22,25)(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.479 g/mol  logS: -5.38758  SlogP: 3.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528231  Sterimol/B1: 2.22784  Sterimol/B2: 3.88306  Sterimol/B3: 5.26977
  Sterimol/B4: 8.71248  Sterimol/L: 19.2173 
 
 Surface and Volume Properties
  Accessible surface: 670.468  Positive charged surface: 404.357  Negative charged surface: 266.111  Volume: 358.75
  Hydrophobic surface: 478.332  Hydrophilic surface: 192.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.