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ENAMINE-ZINC05677184

 MMsINC code: MMs01632006
Type: Neutral
Formula: C18H16FN3O2S
SMILES:   S(Cc1cc(ccc1OC)C(=O)C)c1[nH]nc(n1)-c1ccccc1F
InChI:   InChI=1/C18H16FN3O2S/c1-11(23)12-7-8-16(24-2)13(9-12)10-25-18-20-17(21-22-18)14-5-3-4-6-15(14)19/h3-9H,10H2,1-2H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.409 g/mol  logS: -6.71771  SlogP: 4.3807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867414  Sterimol/B1: 2.88185  Sterimol/B2: 4.37986  Sterimol/B3: 5.44131
  Sterimol/B4: 8.16963  Sterimol/L: 18.047 
 
 Surface and Volume Properties
  Accessible surface: 613.666  Positive charged surface: 371.857  Negative charged surface: 241.81  Volume: 322.75
  Hydrophobic surface: 453.053  Hydrophilic surface: 160.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.