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MAYBRIDGE-ZINC03138339

 MMsINC code: MMs02161567
Type: Neutral
Formula: C20H19F2N3OS
SMILES:   S(Cc1cc(F)cc(F)c1)c1nnc(n1C)-c1oc(cc1)C#CCCCC
InChI:   InChI=1/C20H19F2N3OS/c1-3-4-5-6-7-17-8-9-18(26-17)19-23-24-20(25(19)2)27-13-14-10-15(21)12-16(22)11-14/h8-12H,3-5,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.454 g/mol  logS: -9.03269  SlogP: 5.81291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223274  Sterimol/B1: 1.969  Sterimol/B2: 3.67695  Sterimol/B3: 3.90238
  Sterimol/B4: 9.13264  Sterimol/L: 21.3957 
 
 Surface and Volume Properties
  Accessible surface: 706.049  Positive charged surface: 414.836  Negative charged surface: 291.213  Volume: 360.25
  Hydrophobic surface: 588.578  Hydrophilic surface: 117.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.