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COMGENEX-ZINC04606865

 MMsINC code: MMs01151691
Type: Neutral
Formula: C24H33N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(CC)C)C(=O)NCCCC)c1ccccc1
InChI:   InChI=1/C24H33N3O2S/c1-4-6-14-25-24(29)27(18(3)5-2)17-22(28)26-15-12-21-20(13-16-30-21)23(26)19-10-8-7-9-11-19/h7-11,13,16,18,23H,4-6,12,14-15,17H2,1-3H3,(H,25,29)/t18-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.613 g/mol  logS: -4.99165  SlogP: 4.92787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169664  Sterimol/B1: 3.48588  Sterimol/B2: 4.49649  Sterimol/B3: 5.74733
  Sterimol/B4: 8.81965  Sterimol/L: 17.6372 
 
 Surface and Volume Properties
  Accessible surface: 712.359  Positive charged surface: 476.686  Negative charged surface: 235.673  Volume: 432.375
  Hydrophobic surface: 629.365  Hydrophilic surface: 82.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.