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IFLAB-ZINC04393903

 MMsINC code: MMs02052037
Type: Neutral
Formula: C17H24N2O6S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NC2CCS(=O)(=O)C2)c(OC)cc1
InChI:   InChI=1/C17H24N2O6S2/c1-25-16-6-5-14(27(23,24)19-8-3-2-4-9-19)11-15(16)17(20)18-13-7-10-26(21,22)12-13/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,18,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.519 g/mol  logS: -2.71088  SlogP: 0.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664384  Sterimol/B1: 2.05295  Sterimol/B2: 2.5812  Sterimol/B3: 5.01171
  Sterimol/B4: 10.4377  Sterimol/L: 17.1924 
 
 Surface and Volume Properties
  Accessible surface: 653.024  Positive charged surface: 426.015  Negative charged surface: 227.009  Volume: 357.875
  Hydrophobic surface: 490.081  Hydrophilic surface: 162.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.