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PUBCHEM-ZINC01355580

 MMsINC code: MMs02798964
Type: Neutral
Formula: C21H21FN4OS
SMILES:   S(CC(=O)Nc1ccc(N2CCCC2)cc1)c1[nH]c(cn1)-c1ccc(F)cc1
InChI:   InChI=1/C21H21FN4OS/c22-16-5-3-15(4-6-16)19-13-23-21(25-19)28-14-20(27)24-17-7-9-18(10-8-17)26-11-1-2-12-26/h3-10,13H,1-2,11-12,14H2,(H,23,25)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.77862  SlogP: 4.5468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0093798  Sterimol/B1: 3.0368  Sterimol/B2: 3.09589  Sterimol/B3: 3.45908
  Sterimol/B4: 4.91363  Sterimol/L: 23.911 
 
 Surface and Volume Properties
  Accessible surface: 675.122  Positive charged surface: 422.377  Negative charged surface: 252.745  Volume: 367.25
  Hydrophobic surface: 537.337  Hydrophilic surface: 137.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.