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ENAMINE-ZINC03292610

 MMsINC code: MMs01354048
Type: Neutral
Formula: C19H20FN3OS
SMILES:   S(Cc1ccccc1F)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H20FN3OS/c1-13(2)23-18(14-8-10-16(24-3)11-9-14)21-22-19(23)25-12-15-6-4-5-7-17(15)20/h4-11,13H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.453 g/mol  logS: -6.95387  SlogP: 5.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508946  Sterimol/B1: 2.49714  Sterimol/B2: 3.19331  Sterimol/B3: 4.62696
  Sterimol/B4: 6.83895  Sterimol/L: 20.0959 
 
 Surface and Volume Properties
  Accessible surface: 612.14  Positive charged surface: 366.027  Negative charged surface: 246.114  Volume: 338.5
  Hydrophobic surface: 510.017  Hydrophilic surface: 102.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.