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CHEMBLOCK-ZINC04770443

 MMsINC code: MMs00578163
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)=99.8492 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: 0.0924221  Sterimol/B1: 3.70121  Sterimol/B2: 4.35673  Sterimol/B3: 5.28678
  Sterimol/B4: 7.14832  Sterimol/L: 17.1025 
 
 Surface and Volume Properties
  Accessible surface: 618.303  Positive charged surface: 386.067  Negative charged surface: 232.236  Volume: 369.75
  Hydrophobic surface: 505.98  Hydrophilic surface: 112.323
 
 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.