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COMGENEX-ZINC06663708

 MMsINC code: MMs01176850
Type: Neutral
Formula: C23H33NO3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)CC)C1C1CCCCC1)C(OCCCC)=O
InChI:   InChI=1/C23H33NO3S/c1-3-5-15-27-23(26)20-16-28-22(19-9-7-6-8-10-19)24(20)21(25)18-13-11-17(4-2)12-14-18/h11-14,19-20,22H,3-10,15-16H2,1-2H3/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.587 g/mol  logS: -7.06235  SlogP: 5.05627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876732  Sterimol/B1: 3.99259  Sterimol/B2: 4.49114  Sterimol/B3: 4.589
  Sterimol/B4: 6.84559  Sterimol/L: 18.9583 
 
 Surface and Volume Properties
  Accessible surface: 672.936  Positive charged surface: 476.278  Negative charged surface: 196.658  Volume: 406.125
  Hydrophobic surface: 555.775  Hydrophilic surface: 117.161
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.