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COMGENEX-ZINC04588525

 MMsINC code: MMs01149746
Type: Neutral
Formula: C25H34N2O2S
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)C(CCCC)CC)CC=C
InChI:   InChI=1/C25H34N2O2S/c1-4-7-14-22(6-3)25(29)26(16-5-2)20-24(28)27(19-23-15-11-17-30-23)18-21-12-9-8-10-13-21/h5,8-13,15,17,22H,2,4,6-7,14,16,18-20H2,1,3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.625 g/mol  logS: -6.03418  SlogP: 6.0407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171126  Sterimol/B1: 2.63623  Sterimol/B2: 4.30822  Sterimol/B3: 8.26143
  Sterimol/B4: 9.56169  Sterimol/L: 17.0714 
 
 Surface and Volume Properties
  Accessible surface: 753.795  Positive charged surface: 462.523  Negative charged surface: 291.272  Volume: 448.375
  Hydrophobic surface: 618.776  Hydrophilic surface: 135.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.