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MAYBRIDGE-ZINC01033434

 MMsINC code: MMs02150277
Type: Neutral
Formula: C19H19N3O5S
SMILES:   s1ccc(NC(=O)CC2N(CCNC2=O)C(=O)c2ccccc2)c1C(OC)=O
InChI:   InChI=1/C19H19N3O5S/c1-27-19(26)16-13(7-10-28-16)21-15(23)11-14-17(24)20-8-9-22(14)18(25)12-5-3-2-4-6-12/h2-7,10,14H,8-9,11H2,1H3,(H,20,24)(H,21,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -3.81318  SlogP: 1.5041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114568  Sterimol/B1: 2.39041  Sterimol/B2: 5.62392  Sterimol/B3: 5.62849
  Sterimol/B4: 6.48748  Sterimol/L: 16.3247 
 
 Surface and Volume Properties
  Accessible surface: 624.264  Positive charged surface: 374.724  Negative charged surface: 249.54  Volume: 350.625
  Hydrophobic surface: 473.711  Hydrophilic surface: 150.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.