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ASINEX-ZINC04943370

 MMsINC code: MMs00407924
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1c2c(nc1NC(=O)C1CC(=O)N(C1)c1cccc(C)c1C)CC(CC2=O)(C)C
InChI:   InChI=1/C22H25N3O3S/c1-12-6-5-7-16(13(12)2)25-11-14(8-18(25)27)20(28)24-21-23-15-9-22(3,4)10-17(26)19(15)29-21/h5-7,14H,8-11H2,1-4H3,(H,23,24,28)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=105.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.27916  SlogP: 3.90661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354689  Sterimol/B1: 2.57536  Sterimol/B2: 3.78942  Sterimol/B3: 3.83247
  Sterimol/B4: 6.25447  Sterimol/L: 20.6019 
 
 Surface and Volume Properties
  Accessible surface: 675.495  Positive charged surface: 405.031  Negative charged surface: 270.464  Volume: 383.625
  Hydrophobic surface: 502.19  Hydrophilic surface: 173.305
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.