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ENAMINE-ZINC05577848

 MMsINC code: MMs01625020
Type: Neutral
Formula: C19H19FN4O3S
SMILES:   S(CC=1NC(=O)NC(C=1C(OC)=O)c1ccc(F)cc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C19H19FN4O3S/c1-10-8-11(2)22-19(21-10)28-9-14-15(17(25)27-3)16(24-18(26)23-14)12-4-6-13(20)7-5-12/h4-8,16H,9H2,1-3H3,(H2,23,24,26)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -5.7523  SlogP: 2.90134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1641  Sterimol/B1: 2.32078  Sterimol/B2: 5.19179  Sterimol/B3: 5.5366
  Sterimol/B4: 7.02733  Sterimol/L: 15.8689 
 
 Surface and Volume Properties
  Accessible surface: 647.207  Positive charged surface: 390.422  Negative charged surface: 256.785  Volume: 356.25
  Hydrophobic surface: 478.755  Hydrophilic surface: 168.452
 
 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.