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ASINEX-ZINC04968430

 MMsINC code: MMs00417401
Type: Neutral
Formula: C21H26N4O3S
SMILES:   s1cccc1CN(C(=O)C1(N2C(=NC(=O)C1)C=C(C=C2)C)C)CC(=O)NC(C)C
InChI:   InChI=1/C21H26N4O3S/c1-14(2)22-19(27)13-24(12-16-6-5-9-29-16)20(28)21(4)11-18(26)23-17-10-15(3)7-8-25(17)21/h5-10,14H,11-13H2,1-4H3,(H,22,27)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=178.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -4.22294  SlogP: 2.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119618  Sterimol/B1: 2.43633  Sterimol/B2: 2.77498  Sterimol/B3: 5.71392
  Sterimol/B4: 10.4977  Sterimol/L: 15.9982 
 
 Surface and Volume Properties
  Accessible surface: 657.619  Positive charged surface: 386.706  Negative charged surface: 270.914  Volume: 387.625
  Hydrophobic surface: 501.705  Hydrophilic surface: 155.914
 
 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.