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ASINEX-ZINC00649903

 MMsINC code: MMs00145437
Type: Neutral
Formula: C24H21F3N4O4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc
2)c1)C
InChI:   InChI=1/C24H21F3N4O4S/c1-3-34-23(33)20-13-7-6-12(2)9-17(13)36-22(20)29-21(32)15-11-19-28-14(16-5-4-8-35-16)10-18(24(25,26)27)31(19)30-15/h4-5,8,10-12H,3,6-7,9H2,1-2H3,(H,29,32)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=100.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.516 g/mol  logS: -8.20539  SlogP: 6.04884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183084  Sterimol/B1: 2.10652  Sterimol/B2: 2.53265  Sterimol/B3: 4.85444
  Sterimol/B4: 9.59742  Sterimol/L: 22.6474 
 
 Surface and Volume Properties
  Accessible surface: 793.263  Positive charged surface: 414.426  Negative charged surface: 378.838  Volume: 436.25
  Hydrophobic surface: 545.632  Hydrophilic surface: 247.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.