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ENAMINE-ZINC04947593

 MMsINC code: MMs01568474
Type: Neutral
Formula: C17H17FN4O2S
SMILES:   S(CC(=O)NCc1ccc(F)cc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C17H17FN4O2S/c1-11-14(7-8-24-11)16-20-21-17(22(16)2)25-10-15(23)19-9-12-3-5-13(18)6-4-12/h3-8H,9-10H2,1-2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -6.33368  SlogP: 3.55672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336296  Sterimol/B1: 2.19074  Sterimol/B2: 3.00165  Sterimol/B3: 4.47777
  Sterimol/B4: 6.99746  Sterimol/L: 20.3115 
 
 Surface and Volume Properties
  Accessible surface: 631.488  Positive charged surface: 353.438  Negative charged surface: 278.049  Volume: 325.875
  Hydrophobic surface: 496.409  Hydrophilic surface: 135.079
 
 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.