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PUBCHEM-ZINC06424978

 MMsINC code: MMs03724578
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(C=1N(COCCOc2ccccc2)C(=O)NC(=O)C=1CC)c1ccccc1
InChI:   InChI=1/C21H22N2O4S/c1-2-18-19(24)22-21(25)23(20(18)28-17-11-7-4-8-12-17)15-26-13-14-27-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,22,24,25)

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Potential Energy
Epot(MMFF94)=55.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.70259  SlogP: 4.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124314  Sterimol/B1: 2.34559  Sterimol/B2: 2.5895  Sterimol/B3: 7.03767
  Sterimol/B4: 8.60898  Sterimol/L: 17.6882 
 
 Surface and Volume Properties
  Accessible surface: 664.19  Positive charged surface: 389.645  Negative charged surface: 274.545  Volume: 371.375
  Hydrophobic surface: 507.666  Hydrophilic surface: 156.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.