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ASINEX-ZINC00727895

 MMsINC code: MMs00155713
Type: Tautomer
Formula: C25H30N2O4S
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCCN2CCOCC2)C(=O)C\1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H30N2O4S/c1-17(2)18-6-8-19(9-7-18)22-21(23(28)20-5-3-16-32-20)24(29)25(30)27(22)11-4-10-26-12-14-31-15-13-26/h3,5-9,16-17,22,28H,4,10-15H2,1-2H3/b23-21+/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=112.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.591 g/mol  logS: -5.56477  SlogP: 4.111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0847452  Sterimol/B1: 2.39695  Sterimol/B2: 4.09413  Sterimol/B3: 4.3278
  Sterimol/B4: 13.0302  Sterimol/L: 16.7314 
 
 Surface and Volume Properties
  Accessible surface: 751.541  Positive charged surface: 508.673  Negative charged surface: 242.867  Volume: 434.875
  Hydrophobic surface: 601.318  Hydrophilic surface: 150.223
 
 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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Parent related molecule:


MMs00155709
ASINEX-ZINC00727895