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NIH-ZINC01052742

 MMsINC code: MMs02522505
Type: Neutral
Formula: C24H21N3O5S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1c2c3c(ccc2)C(=O)N(
c3cc1)CC
InChI:   InChI=1/C24H21N3O5S/c1-2-27-20-10-11-21(16-7-5-8-17(22(16)20)23(27)28)33(31,32)26-19(24(29)30)12-14-13-25-18-9-4-3-6-15(14)18/h3-11,13,19,25-26H,2,12H2,1H3,(H,29,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.514 g/mol  logS: -5.76156  SlogP: 3.27537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367303  Sterimol/B1: 3.30688  Sterimol/B2: 4.34786  Sterimol/B3: 5.43561
  Sterimol/B4: 7.55196  Sterimol/L: 13.8948 
 
 Surface and Volume Properties
  Accessible surface: 583.072  Positive charged surface: 333.407  Negative charged surface: 242.211  Volume: 408.625
  Hydrophobic surface: 358.386  Hydrophilic surface: 224.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs02522506
NIH-ZINC01052742