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COMGENEX-ZINC00744932

 MMsINC code: MMs01126912
Type: Neutral
Formula: C22H31NO3S
SMILES:   S1CC(N(C(=O)C2CCCCC2)C1CCc1ccccc1)C(OC(C)C)=O
InChI:   InChI=1/C22H31NO3S/c1-16(2)26-22(25)19-15-27-20(14-13-17-9-5-3-6-10-17)23(19)21(24)18-11-7-4-8-12-18/h3,5-6,9-10,16,18-20H,4,7-8,11-15H2,1-2H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.56 g/mol  logS: -5.62682  SlogP: 4.42117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13072  Sterimol/B1: 2.9261  Sterimol/B2: 5.71742  Sterimol/B3: 5.94079
  Sterimol/B4: 6.28387  Sterimol/L: 16.5422 
 
 Surface and Volume Properties
  Accessible surface: 666.419  Positive charged surface: 442.622  Negative charged surface: 223.797  Volume: 390.25
  Hydrophobic surface: 561.048  Hydrophilic surface: 105.371
 
 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.