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IFLAB-ZINC02911539

 MMsINC code: MMs02003587
Type: Neutral
Formula: C19H19FN4O2S
SMILES:   s1c2nc(nc(N3CCOCC3)c2c(C)c1C(=O)Nc1ccccc1F)C
InChI:   InChI=1/C19H19FN4O2S/c1-11-15-17(24-7-9-26-10-8-24)21-12(2)22-19(15)27-16(11)18(25)23-14-6-4-3-5-13(14)20/h3-6H,7-10H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.65347  SlogP: 3.53614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452821  Sterimol/B1: 3.42441  Sterimol/B2: 3.52341  Sterimol/B3: 3.648
  Sterimol/B4: 7.48445  Sterimol/L: 16.4118 
 
 Surface and Volume Properties
  Accessible surface: 614.006  Positive charged surface: 385.125  Negative charged surface: 224.928  Volume: 343.75
  Hydrophobic surface: 526.496  Hydrophilic surface: 87.51
 
 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.