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ASINEX-ZINC00877607

 MMsINC code: MMs00204427
Type: Neutral
Formula: C22H24N4O3S
SMILES:   s1c(nnc1NC(=O)CC(NC(=O)c1ccccc1)c1cc(OC)ccc1)C(C)C
InChI:   InChI=1/C22H24N4O3S/c1-14(2)21-25-26-22(30-21)24-19(27)13-18(16-10-7-11-17(12-16)29-3)23-20(28)15-8-5-4-6-9-15/h4-12,14,18H,13H2,1-3H3,(H,23,28)(H,24,26,27)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=83.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -5.56168  SlogP: 4.2655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638528  Sterimol/B1: 3.46766  Sterimol/B2: 4.30798  Sterimol/B3: 5.55017
  Sterimol/B4: 8.32379  Sterimol/L: 19.2484 
 
 Surface and Volume Properties
  Accessible surface: 736.487  Positive charged surface: 444.928  Negative charged surface: 291.559  Volume: 401.375
  Hydrophobic surface: 582.128  Hydrophilic surface: 154.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.