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ASINEX-ZINC04498944

 MMsINC code: MMs00343653
Type: Neutral
Formula: C18H17FN2O2S
SMILES:   S(=O)(=O)(N)c1cc2C3C(CC=C3)C(Nc2cc1)c1ccc(F)cc1
InChI:   InChI=1/C18H17FN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)/t14-,15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.41 g/mol  logS: -4.14217  SlogP: 3.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215641  Sterimol/B1: 3.89443  Sterimol/B2: 4.19972  Sterimol/B3: 4.23295
  Sterimol/B4: 5.92073  Sterimol/L: 14.3748 
 
 Surface and Volume Properties
  Accessible surface: 530.968  Positive charged surface: 283.303  Negative charged surface: 247.664  Volume: 302.625
  Hydrophobic surface: 342.241  Hydrophilic surface: 188.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00343654
ASINEX-ZINC04498944