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ASINEX-ZINC00908192

 MMsINC code: MMs00215884
Type: Tautomer
Formula: C24H23N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=
O)c1oc(cc1)C
InChI:   InChI=1/C24H23N3O6S/c1-15-6-11-19(33-15)21-20(23(29)24(30)27(21)14-16-5-4-12-25-13-16)22(28)17-7-9-18(10-8-17)34(31,32)26(2)3/h4-13,21,28H,14H2,1-3H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.529 g/mol  logS: -4.35088  SlogP: 3.21712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164984  Sterimol/B1: 2.02583  Sterimol/B2: 2.41266  Sterimol/B3: 7.41426
  Sterimol/B4: 11.3722  Sterimol/L: 17.2184 
 
 Surface and Volume Properties
  Accessible surface: 723.964  Positive charged surface: 466.735  Negative charged surface: 257.229  Volume: 429
  Hydrophobic surface: 524.348  Hydrophilic surface: 199.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs00215881
ASINEX-ZINC00908192