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ENAMINE-ZINC03501862

 MMsINC code: MMs01477146
Type: Neutral
Formula: C17H14F2N4O3S
SMILES:   S(CC(=O)c1ccc(OC(F)F)cc1)c1nnnn1-c1ccc(OC)cc1
InChI:   InChI=1/C17H14F2N4O3S/c1-25-13-8-4-12(5-9-13)23-17(20-21-22-23)27-10-15(24)11-2-6-14(7-3-11)26-16(18)19/h2-9,16H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.386 g/mol  logS: -4.96035  SlogP: 3.6672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122378  Sterimol/B1: 2.11937  Sterimol/B2: 2.63749  Sterimol/B3: 3.01724
  Sterimol/B4: 8.07744  Sterimol/L: 20.0549 
 
 Surface and Volume Properties
  Accessible surface: 623.293  Positive charged surface: 305.437  Negative charged surface: 283.984  Volume: 327.875
  Hydrophobic surface: 423.436  Hydrophilic surface: 199.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.