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PUBCHEM-ZINC06871287

 MMsINC code: MMs03884731
Type: Neutral
Formula: C24H22FN3OS
SMILES:   s1c(ccc1C(=O)N1c2c(cc(F)cc2)CCC1C)-c1nc2c(n1CC)cccc2
InChI:   InChI=1/C24H22FN3OS/c1-3-27-20-7-5-4-6-18(20)26-23(27)21-12-13-22(30-21)24(29)28-15(2)8-9-16-14-17(25)10-11-19(16)28/h4-7,10-15H,3,8-9H2,1-2H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.524 g/mol  logS: -7.35876  SlogP: 6.17167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549591  Sterimol/B1: 3.12249  Sterimol/B2: 3.24653  Sterimol/B3: 3.83315
  Sterimol/B4: 7.04878  Sterimol/L: 17.3897 
 
 Surface and Volume Properties
  Accessible surface: 615.224  Positive charged surface: 353.698  Negative charged surface: 261.525  Volume: 385
  Hydrophobic surface: 538.555  Hydrophilic surface: 76.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.