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CHEMDIV-ZINC06919020

 MMsINC code: MMs01062639
Type: Neutral
Formula: C21H22FN3O2S
SMILES:   S(CC1Nc2c(NC1=O)cc(cc2)C(=O)N1CCCC1)Cc1ccccc1F
InChI:   InChI=1/C21H22FN3O2S/c22-16-6-2-1-5-15(16)12-28-13-19-20(26)24-18-11-14(7-8-17(18)23-19)21(27)25-9-3-4-10-25/h1-2,5-8,11,19,23H,3-4,9-10,12-13H2,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -5.17955  SlogP: 3.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905514  Sterimol/B1: 3.77741  Sterimol/B2: 4.30145  Sterimol/B3: 5.0243
  Sterimol/B4: 6.98775  Sterimol/L: 18.7457 
 
 Surface and Volume Properties
  Accessible surface: 660.975  Positive charged surface: 418.421  Negative charged surface: 242.554  Volume: 366.75
  Hydrophobic surface: 511.68  Hydrophilic surface: 149.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.