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ASINEX-ZINC00908192

 MMsINC code: MMs00215882
Type: Tautomer
Formula: C24H23N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1
oc(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/h4-13,21,29H,14H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.529 g/mol  logS: -4.35088  SlogP: 3.37372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133535  Sterimol/B1: 2.46292  Sterimol/B2: 3.46862  Sterimol/B3: 6.44826
  Sterimol/B4: 11.4152  Sterimol/L: 17.1147 
 
 Surface and Volume Properties
  Accessible surface: 747.109  Positive charged surface: 468.145  Negative charged surface: 278.964  Volume: 429.875
  Hydrophobic surface: 560.215  Hydrophilic surface: 186.894
 
 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