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PUBCHEM-ZINC01421318

 MMsINC code: MMs02804552
Type: Neutral
Formula: C23H21N3O5S
SMILES:   S(=O)(=O)(N1CC(CC1=O)c1ccccc1)c1cc(ccc1OC)C(=O)Nc1ncccc1
InChI:   InChI=1/C23H21N3O5S/c1-31-19-11-10-17(23(28)25-21-9-5-6-12-24-21)13-20(19)32(29,30)26-15-18(14-22(26)27)16-7-3-2-4-8-16/h2-13,18H,14-15H2,1H3,(H,24,25,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.503 g/mol  logS: -4.51225  SlogP: 3.0473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525189  Sterimol/B1: 2.13372  Sterimol/B2: 4.15744  Sterimol/B3: 4.57925
  Sterimol/B4: 8.03958  Sterimol/L: 21.6082 
 
 Surface and Volume Properties
  Accessible surface: 703.083  Positive charged surface: 410.726  Negative charged surface: 292.357  Volume: 400.375
  Hydrophobic surface: 556.497  Hydrophilic surface: 146.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.