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ENAMINE-ZINC02620885

 MMsINC code: MMs01255268
Type: Neutral
Formula: C17H15F2N3OS
SMILES:   S(Cc1cc(F)c(OC)cc1)c1nnc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C17H15F2N3OS/c1-22-16(12-4-6-13(18)7-5-12)20-21-17(22)24-10-11-3-8-15(23-2)14(19)9-11/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.389 g/mol  logS: -6.59443  SlogP: 4.6868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322502  Sterimol/B1: 2.20382  Sterimol/B2: 3.33766  Sterimol/B3: 4.15699
  Sterimol/B4: 5.55984  Sterimol/L: 20.4615 
 
 Surface and Volume Properties
  Accessible surface: 581.11  Positive charged surface: 338.451  Negative charged surface: 242.659  Volume: 306.875
  Hydrophobic surface: 499.716  Hydrophilic surface: 81.394
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.