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ENAMINE-ZINC03248120

 MMsINC code: MMs01329041
Type: Neutral
Formula: C20H18F2N2O3S
SMILES:   S=C1NC(C(C(=O)c2ccccc2)C(N1)=C)c1cc(OC)c(OC(F)F)cc1
InChI:   InChI=1/C20H18F2N2O3S/c1-11-16(18(25)12-6-4-3-5-7-12)17(24-20(28)23-11)13-8-9-14(27-19(21)22)15(10-13)26-2/h3-10,16-17,19H,1H2,2H3,(H2,23,24,28)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.437 g/mol  logS: -5.33985  SlogP: 4.3436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.402454  Sterimol/B1: 2.27987  Sterimol/B2: 6.28611  Sterimol/B3: 6.85781
  Sterimol/B4: 8.50131  Sterimol/L: 13.6533 
 
 Surface and Volume Properties
  Accessible surface: 622.11  Positive charged surface: 334.145  Negative charged surface: 287.965  Volume: 350.875
  Hydrophobic surface: 375.595  Hydrophilic surface: 246.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.