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ASINEX-ZINC00918323

 MMsINC code: MMs00219813
Type: Neutral
Formula: C22H18F3N5O3S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc2)
c1)C
InChI:   InChI=1/C22H18F3N5O3S/c1-10-4-5-11-15(7-10)34-21(18(11)19(26)31)28-20(32)13-9-17-27-12(14-3-2-6-33-14)8-16(22(23,24)25)30(17)29-13/h2-3,6,8-10H,4-5,7H2,1H3,(H2,26,31)(H,28,32)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=89.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.478 g/mol  logS: -7.74857  SlogP: 4.97104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107742  Sterimol/B1: 2.66036  Sterimol/B2: 2.94353  Sterimol/B3: 3.19243
  Sterimol/B4: 7.11978  Sterimol/L: 22.6843 
 
 Surface and Volume Properties
  Accessible surface: 735.266  Positive charged surface: 369.173  Negative charged surface: 366.093  Volume: 400.75
  Hydrophobic surface: 441.953  Hydrophilic surface: 293.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.