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ENAMINE-ZINC05268404

 MMsINC code: MMs01606120
Type: Neutral
Formula: C19H17FN2O2S
SMILES:   s1c(C)c(nc1NC(=O)Cc1ccc(F)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H17FN2O2S/c1-12-18(14-5-9-16(24-2)10-6-14)22-19(25-12)21-17(23)11-13-3-7-15(20)8-4-13/h3-10H,11H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.421 g/mol  logS: -5.94164  SlogP: 4.44739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317812  Sterimol/B1: 2.16851  Sterimol/B2: 2.91143  Sterimol/B3: 4.46276
  Sterimol/B4: 6.78153  Sterimol/L: 20.7496 
 
 Surface and Volume Properties
  Accessible surface: 611.749  Positive charged surface: 365.801  Negative charged surface: 245.948  Volume: 326.25
  Hydrophobic surface: 540.223  Hydrophilic surface: 71.526
 
 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.