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CHEMDIV-ZINC05101777

 MMsINC code: MMs00989275
Type: Neutral
Formula: C22H20FN3O2S
SMILES:   s1c2c(CCCCC2)c(C(=O)Nc2ncccc2)c1NC(=O)c1ccccc1F
InChI:   InChI=1/C22H20FN3O2S/c23-16-10-5-4-8-14(16)20(27)26-22-19(15-9-2-1-3-11-17(15)29-22)21(28)25-18-12-6-7-13-24-18/h4-8,10,12-13H,1-3,9,11H2,(H,26,27)(H,24,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -6.242  SlogP: 5.05564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586371  Sterimol/B1: 3.49727  Sterimol/B2: 4.13924  Sterimol/B3: 5.11413
  Sterimol/B4: 9.08483  Sterimol/L: 16.7822 
 
 Surface and Volume Properties
  Accessible surface: 661.681  Positive charged surface: 396.744  Negative charged surface: 264.937  Volume: 371
  Hydrophobic surface: 589.187  Hydrophilic surface: 72.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.