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COMGENEX-ZINC04589652

 MMsINC code: MMs01150181
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(S(=O)(=O)C)CC1OCCC1
InChI:   InChI=1/C20H26N2O4S2/c1-28(24,25)22(14-18-9-5-11-26-18)16-20(23)21(15-19-10-6-12-27-19)13-17-7-3-2-4-8-17/h2-4,6-8,10,12,18H,5,9,11,13-16H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.57 g/mol  logS: -3.57865  SlogP: 3.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173852  Sterimol/B1: 2.13251  Sterimol/B2: 5.64027  Sterimol/B3: 6.94677
  Sterimol/B4: 8.7219  Sterimol/L: 14.1337 
 
 Surface and Volume Properties
  Accessible surface: 665.783  Positive charged surface: 409.981  Negative charged surface: 255.802  Volume: 391.25
  Hydrophobic surface: 594.904  Hydrophilic surface: 70.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.