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CHEMDIV-ZINC06752295

 MMsINC code: MMs01015453
Type: Neutral
Formula: C22H25FN4OS
SMILES:   S(Cc1ccccc1F)c1nc2c(n1CC(=O)N1CCCCC1CC)cncc2
InChI:   InChI=1/C22H25FN4OS/c1-2-17-8-5-6-12-26(17)21(28)14-27-20-13-24-11-10-19(20)25-22(27)29-15-16-7-3-4-9-18(16)23/h3-4,7,9-11,13,17H,2,5-6,8,12,14-15H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.47618  SlogP: 5.1866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162139  Sterimol/B1: 2.48839  Sterimol/B2: 3.2168  Sterimol/B3: 7.49867
  Sterimol/B4: 10.2639  Sterimol/L: 16.1811 
 
 Surface and Volume Properties
  Accessible surface: 691.367  Positive charged surface: 469.793  Negative charged surface: 221.574  Volume: 389
  Hydrophobic surface: 597.599  Hydrophilic surface: 93.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.