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ENAMINE-ZINC03469261

 MMsINC code: MMs01460702
Type: Neutral
Formula: C17H15FN4OS2
SMILES:   s1c(nnc1SC(C(=O)Nc1ccccc1)C)Nc1ccccc1F
InChI:   InChI=1/C17H15FN4OS2/c1-11(15(23)19-12-7-3-2-4-8-12)24-17-22-21-16(25-17)20-14-10-6-5-9-13(14)18/h2-11H,1H3,(H,19,23)(H,20,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -7.18517  SlogP: 4.5401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255717  Sterimol/B1: 2.17049  Sterimol/B2: 4.27369  Sterimol/B3: 4.82327
  Sterimol/B4: 4.83135  Sterimol/L: 20.9391 
 
 Surface and Volume Properties
  Accessible surface: 627.924  Positive charged surface: 305.155  Negative charged surface: 322.77  Volume: 325
  Hydrophobic surface: 484.921  Hydrophilic surface: 143.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.