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ASINEX-ZINC00908173

 MMsINC code: MMs00215864
Type: Tautomer
Formula: C23H21N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1o
ccc1
InChI:   InChI=1/C23H21N3O6S/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/h3-13,19-20H,14H2,1-2H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.502 g/mol  logS: -3.93583  SlogP: 2.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706049  Sterimol/B1: 3.0725  Sterimol/B2: 3.38756  Sterimol/B3: 5.01585
  Sterimol/B4: 6.86345  Sterimol/L: 18.5853 
 
 Surface and Volume Properties
  Accessible surface: 678.93  Positive charged surface: 417.034  Negative charged surface: 261.896  Volume: 407.625
  Hydrophobic surface: 498.401  Hydrophilic surface: 180.529
 
 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:


MMs00215863
ASINEX-ZINC00908173