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IBS-ZINC02275328

 MMsINC code: MMs01821627
Type: Neutral
Formula: C20H19FN2O4S
SMILES:   S(CC(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1F)C(O)=O)C
InChI:   InChI=1/C20H19FN2O4S/c1-28-12-17(20(26)27)23-19(25)16(11-14-9-5-6-10-15(14)21)22-18(24)13-7-3-2-4-8-13/h2-11,17H,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/b16-11-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.446 g/mol  logS: -5.32555  SlogP: 2.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121121  Sterimol/B1: 2.52728  Sterimol/B2: 5.8682  Sterimol/B3: 6.79783
  Sterimol/B4: 6.98387  Sterimol/L: 16.4045 
 
 Surface and Volume Properties
  Accessible surface: 661.126  Positive charged surface: 340.14  Negative charged surface: 320.986  Volume: 361.125
  Hydrophobic surface: 492.009  Hydrophilic surface: 169.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01821628
IBS-ZINC02275328