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CHEMDIV-ZINC06919896

 MMsINC code: MMs01062939
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   S(CC1Nc2c(NC1=O)cc(cc2)C(=O)NCC=C)Cc1cc(F)ccc1
InChI:   InChI=1/C20H20FN3O2S/c1-2-8-22-19(25)14-6-7-16-17(10-14)24-20(26)18(23-16)12-27-11-13-4-3-5-15(21)9-13/h2-7,9-10,18,23H,1,8,11-12H2,(H,22,25)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -5.22939  SlogP: 3.6739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425545  Sterimol/B1: 2.65479  Sterimol/B2: 2.68644  Sterimol/B3: 4.25935
  Sterimol/B4: 10.1103  Sterimol/L: 18.9172 
 
 Surface and Volume Properties
  Accessible surface: 669.81  Positive charged surface: 385.01  Negative charged surface: 284.8  Volume: 356.25
  Hydrophobic surface: 450.656  Hydrophilic surface: 219.154
 
 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.