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PUBCHEM-ZINC00907879

 MMsINC code: MMs02742693
Type: Neutral
Formula: C19H16FN3O2S
SMILES:   s1ccnc1N(Cc1cc(NC(=O)c2ccc(F)cc2)ccc1)C(=O)C
InChI:   InChI=1/C19H16FN3O2S/c1-13(24)23(19-21-9-10-26-19)12-14-3-2-4-17(11-14)22-18(25)15-5-7-16(20)8-6-15/h2-11H,12H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.42 g/mol  logS: -4.99258  SlogP: 4.354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546005  Sterimol/B1: 2.53807  Sterimol/B2: 2.89917  Sterimol/B3: 4.86772
  Sterimol/B4: 8.13788  Sterimol/L: 17.9869 
 
 Surface and Volume Properties
  Accessible surface: 594.939  Positive charged surface: 312.877  Negative charged surface: 282.062  Volume: 331.25
  Hydrophobic surface: 497.411  Hydrophilic surface: 97.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.