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PUBCHEM-ZINC03030862

 MMsINC code: MMs02983049
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1CC(N(C(=O)CC)C1c1ccc(OC)cc1)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C22H26N2O4S/c1-4-20(25)24-19(14-29-22(24)16-7-11-18(28-3)12-8-16)21(26)23-13-15-5-9-17(27-2)10-6-15/h5-12,19,22H,4,13-14H2,1-3H3,(H,23,26)/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.69683  SlogP: 3.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125746  Sterimol/B1: 2.03075  Sterimol/B2: 2.80335  Sterimol/B3: 7.96556
  Sterimol/B4: 8.85033  Sterimol/L: 18.418 
 
 Surface and Volume Properties
  Accessible surface: 702.612  Positive charged surface: 495.014  Negative charged surface: 207.598  Volume: 394.375
  Hydrophobic surface: 573.882  Hydrophilic surface: 128.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.