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ASINEX-ZINC00908213

 MMsINC code: MMs00215905
Type: Tautomer
Formula: C23H21N3O5S2
SMILES:   s1cccc1C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(S(=O)(=O)N(
C)C)cc1
InChI:   InChI=1/C23H21N3O5S2/c1-25(2)33(30,31)17-9-7-16(8-10-17)21(27)19-20(18-6-4-12-32-18)26(23(29)22(19)28)14-15-5-3-11-24-13-15/h3-13,20,27H,14H2,1-2H3/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.569 g/mol  logS: -4.09259  SlogP: 3.3772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10153  Sterimol/B1: 2.52128  Sterimol/B2: 4.64298  Sterimol/B3: 5.90259
  Sterimol/B4: 7.92075  Sterimol/L: 17.1705 
 
 Surface and Volume Properties
  Accessible surface: 705.638  Positive charged surface: 416.304  Negative charged surface: 289.335  Volume: 421
  Hydrophobic surface: 546.141  Hydrophilic surface: 159.497
 
 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: 1
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Parent related molecule:


MMs00215902
ASINEX-ZINC00908213