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ENAMINE-ZINC04947856

 MMsINC code: MMs01568626
Type: Neutral
Formula: C17H15F2N3O2S
SMILES:   S(C(C(=O)c1cc(F)c(F)cc1)C)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C17H15F2N3O2S/c1-9-12(6-7-24-9)16-20-21-17(22(16)3)25-10(2)15(23)11-4-5-13(18)14(19)8-11/h4-8,10H,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.388 g/mol  logS: -7.11465  SlogP: 4.38442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525365  Sterimol/B1: 2.34817  Sterimol/B2: 3.11829  Sterimol/B3: 4.25798
  Sterimol/B4: 6.65544  Sterimol/L: 18.0893 
 
 Surface and Volume Properties
  Accessible surface: 589.149  Positive charged surface: 289.145  Negative charged surface: 300.004  Volume: 315.25
  Hydrophobic surface: 472.704  Hydrophilic surface: 116.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.