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CHEMDIV-ZINC03008537

 MMsINC code: MMs00901550
Type: Neutral
Formula: C19H16FN3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)c2ccccc2F)C1
InChI:   InChI=1/C19H16FN3O3S/c1-12-6-8-13(9-7-12)23-18(15-10-27(25,26)11-17(15)22-23)21-19(24)14-4-2-3-5-16(14)20/h2-9H,10-11H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.419 g/mol  logS: -4.94899  SlogP: 3.53332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614727  Sterimol/B1: 2.89602  Sterimol/B2: 3.94304  Sterimol/B3: 5.90388
  Sterimol/B4: 8.17052  Sterimol/L: 14.2207 
 
 Surface and Volume Properties
  Accessible surface: 601.677  Positive charged surface: 306.569  Negative charged surface: 295.107  Volume: 331
  Hydrophobic surface: 491.364  Hydrophilic surface: 110.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.