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COMGENEX-ZINC04734984

 MMsINC code: MMs01156440
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S1CCN(C(=O)NCC(OCC)=O)C1c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C21H24N2O4S/c1-2-26-19(24)14-22-21(25)23-11-12-28-20(23)17-9-6-10-18(13-17)27-15-16-7-4-3-5-8-16/h3-10,13,20H,2,11-12,14-15H2,1H3,(H,22,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.84135  SlogP: 3.9476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0424392  Sterimol/B1: 2.22445  Sterimol/B2: 3.38281  Sterimol/B3: 4.64575
  Sterimol/B4: 9.96077  Sterimol/L: 21.8089 
 
 Surface and Volume Properties
  Accessible surface: 717.728  Positive charged surface: 456.478  Negative charged surface: 261.249  Volume: 378.875
  Hydrophobic surface: 566.006  Hydrophilic surface: 151.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.