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IBS-ZINC02452694

 MMsINC code: MMs01868671
Type: Neutral
Formula: C19H19FN4O4S
SMILES:   S(CC(=O)NCC(OCC)=O)c1nnc(n1Cc1occc1)-c1ccccc1F
InChI:   InChI=1/C19H19FN4O4S/c1-2-27-17(26)10-21-16(25)12-29-19-23-22-18(14-7-3-4-8-15(14)20)24(19)11-13-6-5-9-28-13/h3-9H,2,10-12H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -6.90859  SlogP: 2.7633  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336873  Sterimol/B1: 3.76265  Sterimol/B2: 3.77914  Sterimol/B3: 3.9346
  Sterimol/B4: 6.35587  Sterimol/L: 22.3277 
 
 Surface and Volume Properties
  Accessible surface: 703.616  Positive charged surface: 401.177  Negative charged surface: 302.439  Volume: 369
  Hydrophobic surface: 502.131  Hydrophilic surface: 201.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.