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ENAMINE-ZINC03230012

 MMsINC code: MMs01318554
Type: Neutral
Formula: C19H12F2N2O2S
SMILES:   s1c2c(OC(N)=C(C#N)C2c2ccc(OC(F)F)cc2)c2c1cccc2
InChI:   InChI=1/C19H12F2N2O2S/c20-19(21)24-11-7-5-10(6-8-11)15-13(9-22)18(23)25-16-12-3-1-2-4-14(12)26-17(15)16/h1-8,15,19H,23H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.379 g/mol  logS: -6.07505  SlogP: 5.14078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178634  Sterimol/B1: 2.87042  Sterimol/B2: 3.2937  Sterimol/B3: 5.27654
  Sterimol/B4: 7.59928  Sterimol/L: 14.6006 
 
 Surface and Volume Properties
  Accessible surface: 574.705  Positive charged surface: 274.032  Negative charged surface: 295.388  Volume: 315.875
  Hydrophobic surface: 367.344  Hydrophilic surface: 207.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.