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PUBCHEM-ZINC06241037

 MMsINC code: MMs03632314
Type: Neutral
Formula: C24H24F3N3O5S
SMILES:   S(=O)(=O)(NC1(C2=C(N(Cc3cccnc3)C1=O)CC(CC2=O)(C)C)C(F)(F)F)c
1ccc(OC)cc1
InChI:   InChI=1/C24H24F3N3O5S/c1-22(2)11-18-20(19(31)12-22)23(24(25,26)27,21(32)30(18)14-15-5-4-10-28-13-15)29-36(33,34)17-8-6-16(35-3)7-9-17/h4-10,13,29H,11-12,14H2,1-3H3/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.532 g/mol  logS: -5.13861  SlogP: 4.0415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108322  Sterimol/B1: 3.31829  Sterimol/B2: 4.17346  Sterimol/B3: 5.02128
  Sterimol/B4: 8.63996  Sterimol/L: 17.0038 
 
 Surface and Volume Properties
  Accessible surface: 691.008  Positive charged surface: 425.181  Negative charged surface: 265.827  Volume: 431
  Hydrophobic surface: 477.696  Hydrophilic surface: 213.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.