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CHEMDIV-ZINC02311238

 MMsINC code: MMs00873632
Type: Neutral
Formula: C22H20FN3O2S
SMILES:   S(CC(=O)Nc1cc(C)c(cc1)C)C=1NC(=O)CC(C=1C#N)c1ccc(F)cc1
InChI:   InChI=1/C22H20FN3O2S/c1-13-3-8-17(9-14(13)2)25-21(28)12-29-22-19(11-24)18(10-20(27)26-22)15-4-6-16(23)7-5-15/h3-9,18H,10,12H2,1-2H3,(H,25,28)(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -6.74322  SlogP: 4.15312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487302  Sterimol/B1: 3.51123  Sterimol/B2: 4.44188  Sterimol/B3: 5.52487
  Sterimol/B4: 5.59145  Sterimol/L: 19.7506 
 
 Surface and Volume Properties
  Accessible surface: 680.199  Positive charged surface: 354.118  Negative charged surface: 326.08  Volume: 374.5
  Hydrophobic surface: 491.845  Hydrophilic surface: 188.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.