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CHEMBLOCK-ZINC04770439

 MMsINC code: MMs00578161
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(=O)(=O)(N1CCOC(C1C)c1ccccc1)c1ccc(N2CCCC2=O)cc1
InChI:   InChI=1/C21H24N2O4S/c1-16-21(17-6-3-2-4-7-17)27-15-14-23(16)28(25,26)19-11-9-18(10-12-19)22-13-5-8-20(22)24/h2-4,6-7,9-12,16,21H,5,8,13-15H2,1H3/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.01366  SlogP: 3.0596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873199  Sterimol/B1: 2.89264  Sterimol/B2: 5.08014  Sterimol/B3: 5.59363
  Sterimol/B4: 5.66175  Sterimol/L: 17.2157 
 
 Surface and Volume Properties
  Accessible surface: 633.775  Positive charged surface: 395.8  Negative charged surface: 237.976  Volume: 367.625
  Hydrophobic surface: 532.426  Hydrophilic surface: 101.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.