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ASINEX-ZINC00914309

 MMsINC code: MMs00217476
Type: Neutral
Formula: C25H22F3N3O3S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(C)c(cc2)C)Cc1cccnc1)c1cc(ccc1)C
(F)(F)F
InChI:   InChI=1/C25H22F3N3O3S/c1-16-8-9-19-11-20(24(32)30-23(19)17(16)2)15-31(14-18-5-4-10-29-13-18)35(33,34)22-7-3-6-21(12-22)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)=89.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.529 g/mol  logS: -6.13338  SlogP: 5.52174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534142  Sterimol/B1: 3.64754  Sterimol/B2: 3.92564  Sterimol/B3: 4.35568
  Sterimol/B4: 6.02711  Sterimol/L: 18.9612 
 
 Surface and Volume Properties
  Accessible surface: 682.45  Positive charged surface: 356.92  Negative charged surface: 325.53  Volume: 432
  Hydrophobic surface: 481.302  Hydrophilic surface: 201.148
 
 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.