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ENAMINE-ZINC03522790

 MMsINC code: MMs01489905
Type: Neutral
Formula: C19H17FN4O3S
SMILES:   S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1Cc1ccc(F)cc1
InChI:   InChI=1/C19H17FN4O3S/c1-11(16(25)23-18(21)27)28-19-22-15-5-3-2-4-14(15)17(26)24(19)10-12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3,(H3,21,23,25,27)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -6.03048  SlogP: 3.0522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899695  Sterimol/B1: 2.43325  Sterimol/B2: 5.29294  Sterimol/B3: 6.71992
  Sterimol/B4: 6.80631  Sterimol/L: 15.6929 
 
 Surface and Volume Properties
  Accessible surface: 611.648  Positive charged surface: 343.543  Negative charged surface: 268.105  Volume: 344.125
  Hydrophobic surface: 393.407  Hydrophilic surface: 218.241
 
 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.