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COMGENEX-ZINC00745080

 MMsINC code: MMs01126934
Type: Neutral
Formula: C20H27NO3S
SMILES:   S1CC(N(C(=O)Cc2ccccc2)C1C1CCCCC1)C(OCC)=O
InChI:   InChI=1/C20H27NO3S/c1-2-24-20(23)17-14-25-19(16-11-7-4-8-12-16)21(17)18(22)13-15-9-5-3-6-10-15/h3,5-6,9-10,16-17,19H,2,4,7-8,11-14H2,1H3/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.506 g/mol  logS: -5.41769  SlogP: 3.64257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103055  Sterimol/B1: 2.47542  Sterimol/B2: 4.65369  Sterimol/B3: 5.02348
  Sterimol/B4: 8.57966  Sterimol/L: 15.6608 
 
 Surface and Volume Properties
  Accessible surface: 609.99  Positive charged surface: 413.625  Negative charged surface: 196.364  Volume: 355.375
  Hydrophobic surface: 520.584  Hydrophilic surface: 89.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.