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SIAL-ZINC04517301

 MMsINC code: MMs03916336
Type: Ionized
Formula: C23H22N3O4S-
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1c2c(ccc1)c(N(C)
C)ccc2
InChI:   InChI=1/C23H23N3O4S/c1-26(2)21-11-5-9-18-17(21)8-6-12-22(18)31(29,30)25-20(23(27)28)13-15-14-24-19-10-4-3-7-16(15)19/h3-12,14,20,24-25H,13H2,1-2H3,(H,27,28)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.512 g/mol  logS: -5.40371  SlogP: 2.02657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909428  Sterimol/B1: 3.39842  Sterimol/B2: 3.91463  Sterimol/B3: 4.83452
  Sterimol/B4: 5.76641  Sterimol/L: 17.7919 
 
 Surface and Volume Properties
  Accessible surface: 667.477  Positive charged surface: 403.201  Negative charged surface: 256.455  Volume: 403.375
  Hydrophobic surface: 510.716  Hydrophilic surface: 156.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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: 1
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Parent related molecule:


MMs03916335
SIAL-ZINC04517301