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ENAMINE-ZINC03306105

 MMsINC code: MMs01361240
Type: Neutral
Formula: C17H13FN4S
SMILES:   s1c2c(nc1-n1nc(cc1Nc1ccc(F)cc1)C)cccc2
InChI:   InChI=1/C17H13FN4S/c1-11-10-16(19-13-8-6-12(18)7-9-13)22(21-11)17-20-14-4-2-3-5-15(14)23-17/h2-10,19H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.383 g/mol  logS: -5.36559  SlogP: 4.67312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216119  Sterimol/B1: 2.1703  Sterimol/B2: 2.49103  Sterimol/B3: 3.26367
  Sterimol/B4: 9.36348  Sterimol/L: 16.5405 
 
 Surface and Volume Properties
  Accessible surface: 556.883  Positive charged surface: 279.167  Negative charged surface: 277.716  Volume: 290.875
  Hydrophobic surface: 505.337  Hydrophilic surface: 51.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.