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COMGENEX-ZINC04924039

 MMsINC code: MMs01169522
Type: Neutral
Formula: C20H28N2O3S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NCCOC
InChI:   InChI=1/C20H28N2O3S/c1-25-13-12-21-18(23)17-14-26-20(16-10-6-3-7-11-16)22(17)19(24)15-8-4-2-5-9-15/h2,4-5,8-9,16-17,20H,3,6-7,10-14H2,1H3,(H,21,23)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.521 g/mol  logS: -4.93605  SlogP: 2.9132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106071  Sterimol/B1: 2.51858  Sterimol/B2: 4.23975  Sterimol/B3: 6.05724
  Sterimol/B4: 7.5487  Sterimol/L: 16.3794 
 
 Surface and Volume Properties
  Accessible surface: 628.163  Positive charged surface: 456.568  Negative charged surface: 171.595  Volume: 361.75
  Hydrophobic surface: 546.475  Hydrophilic surface: 81.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.