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ENAMINE-ZINC04976189

 MMsINC code: MMs01570867
Type: Neutral
Formula: C20H19FN4O3S
SMILES:   S(C(C(C)C)C(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1c1ccccc1F
InChI:   InChI=1/C20H19FN4O3S/c1-11(2)16(17(26)24-19(22)28)29-20-23-14-9-5-3-7-12(14)18(27)25(20)15-10-6-4-8-13(15)21/h3-11,16H,1-2H3,(H3,22,24,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.48998  SlogP: 3.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18488  Sterimol/B1: 3.36126  Sterimol/B2: 3.48467  Sterimol/B3: 5.30386
  Sterimol/B4: 10.0838  Sterimol/L: 13.8759 
 
 Surface and Volume Properties
  Accessible surface: 631.275  Positive charged surface: 356.315  Negative charged surface: 274.96  Volume: 364.5
  Hydrophobic surface: 431.294  Hydrophilic surface: 199.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.