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PUBCHEM-ZINC04782742

 MMsINC code: MMs03171047
Type: Neutral
Formula: C26H22FN3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(/C/1=N\CCc1ccccc1)c1ccc(
F)cc1
InChI:   InChI=1/C26H22FN3OS2/c1-2-29-21-10-6-7-11-22(21)32-25(29)23-24(31)30(20-14-12-19(27)13-15-20)26(33-23)28-17-16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3/b25-23+,28-26-

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Potential Energy
Epot(MMFF94)=146.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.612 g/mol  logS: -8.00475  SlogP: 6.30547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505713  Sterimol/B1: 2.14943  Sterimol/B2: 4.48756  Sterimol/B3: 5.03991
  Sterimol/B4: 11.0572  Sterimol/L: 18.8907 
 
 Surface and Volume Properties
  Accessible surface: 752.493  Positive charged surface: 418.488  Negative charged surface: 334.005  Volume: 437.125
  Hydrophobic surface: 645.1  Hydrophilic surface: 107.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.