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ASINEX-ZINC00891779

 MMsINC code: MMs00209855
Type: Neutral
Formula: C25H22F3N3O3S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)Cc1cccnc1)c1cc(ccc1)C(F
)(F)F
InChI:   InChI=1/C25H22F3N3O3S/c1-16-9-17(2)22-11-19(24(32)30-23(22)10-16)15-31(14-18-5-4-8-29-13-18)35(33,34)21-7-3-6-20(12-21)25(26,27)28/h3-13H,14-15H2,1-2H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.529 g/mol  logS: -6.44683  SlogP: 5.52174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108203  Sterimol/B1: 3.31068  Sterimol/B2: 4.15309  Sterimol/B3: 5.61582
  Sterimol/B4: 6.75499  Sterimol/L: 18.5709 
 
 Surface and Volume Properties
  Accessible surface: 682.12  Positive charged surface: 359.515  Negative charged surface: 322.605  Volume: 428.625
  Hydrophobic surface: 478.87  Hydrophilic surface: 203.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.