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ASINEX-ZINC00908202

 MMsINC code: MMs00215892
Type: Tautomer
Formula: C24H23N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1o
c(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/h4-13,20-21H,14H2,1-3H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.529 g/mol  logS: -4.24922  SlogP: 2.74692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885064  Sterimol/B1: 2.13284  Sterimol/B2: 3.65551  Sterimol/B3: 5.04887
  Sterimol/B4: 8.04741  Sterimol/L: 19.2383 
 
 Surface and Volume Properties
  Accessible surface: 707.922  Positive charged surface: 429.101  Negative charged surface: 278.82  Volume: 425.125
  Hydrophobic surface: 533.904  Hydrophilic surface: 174.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00215891
ASINEX-ZINC00908202