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COMGENEX-ZINC06709292

 MMsINC code: MMs01190467
Type: Neutral
Formula: C20H23N3O3S
SMILES:   s1cccc1C(=O)N1C(COC12CCCCC2)C(=O)NCc1cccnc1
InChI:   InChI=1/C20H23N3O3S/c24-18(22-13-15-6-4-10-21-12-15)16-14-26-20(8-2-1-3-9-20)23(16)19(25)17-7-5-11-27-17/h4-7,10-12,16H,1-3,8-9,13-14H2,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -3.7326  SlogP: 3.2273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769984  Sterimol/B1: 2.92203  Sterimol/B2: 3.51006  Sterimol/B3: 4.1629
  Sterimol/B4: 8.01997  Sterimol/L: 16.6473 
 
 Surface and Volume Properties
  Accessible surface: 584.401  Positive charged surface: 402.217  Negative charged surface: 182.183  Volume: 350.5
  Hydrophobic surface: 528.152  Hydrophilic surface: 56.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.