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CHEMDIV-ZINC03655007

 MMsINC code: MMs00914634
Type: Neutral
Formula: C22H18F3N5O3S2
SMILES:   s1cccc1-c1nc(S(=O)(=O)CCC(=O)Nc2n(nc(c2)C)-c2ccccc2)nc(c1)C(
F)(F)F
InChI:   InChI=1/C22H18F3N5O3S2/c1-14-12-19(30(29-14)15-6-3-2-4-7-15)28-20(31)9-11-35(32,33)21-26-16(17-8-5-10-34-17)13-18(27-21)22(23,24)25/h2-8,10,12-13H,9,11H2,1H3,(H,28,31)

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Potential Energy
Epot(MMFF94)=155.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.544 g/mol  logS: -6.91428  SlogP: 4.83202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114636  Sterimol/B1: 2.05248  Sterimol/B2: 3.98086  Sterimol/B3: 7.45133
  Sterimol/B4: 9.2511  Sterimol/L: 20.2254 
 
 Surface and Volume Properties
  Accessible surface: 779.263  Positive charged surface: 332.591  Negative charged surface: 446.672  Volume: 423.5
  Hydrophobic surface: 551.199  Hydrophilic surface: 228.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.