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PUBCHEM-ZINC01444546

 MMsINC code: MMs02806268
Type: Neutral
Formula: C22H23N3O5S
SMILES:   S(=O)(=O)(NC)c1c2c(ccc1)c(NC(=O)C(NC(OCc1ccccc1)=O)C)ccc2
InChI:   InChI=1/C22H23N3O5S/c1-15(24-22(27)30-14-16-8-4-3-5-9-16)21(26)25-19-12-6-11-18-17(19)10-7-13-20(18)31(28,29)23-2/h3-13,15,23H,14H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -5.64733  SlogP: 3.2677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457091  Sterimol/B1: 2.08608  Sterimol/B2: 3.12141  Sterimol/B3: 4.59115
  Sterimol/B4: 7.63242  Sterimol/L: 21.711 
 
 Surface and Volume Properties
  Accessible surface: 727.658  Positive charged surface: 425.273  Negative charged surface: 294.144  Volume: 396.625
  Hydrophobic surface: 538.788  Hydrophilic surface: 188.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.