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NCID-ZINC05706786

 MMsINC code: MMs02487544
Type: Neutral
Formula: C24H27N3O5S
SMILES:   S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C
InChI:   InChI=1/C24H27N3O5S/c1-33-12-11-20(27-24(31)32-15-16-7-3-2-4-8-16)22(28)26-21(23(29)30)13-17-14-25-19-10-6-5-9-18(17)19/h2-10,14,20-21,25H,11-13,15H2,1H3,(H,26,28)(H,27,31)(H,29,30)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.562 g/mol  logS: -5.08916  SlogP: 3.59427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862881  Sterimol/B1: 2.51923  Sterimol/B2: 2.56314  Sterimol/B3: 5.8331
  Sterimol/B4: 11.6402  Sterimol/L: 18.0736 
 
 Surface and Volume Properties
  Accessible surface: 746.691  Positive charged surface: 448.765  Negative charged surface: 295.129  Volume: 435.125
  Hydrophobic surface: 517.597  Hydrophilic surface: 229.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02487545
NCID-ZINC05706786