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COMGENEX-ZINC04421396

 MMsINC code: MMs01138309
Type: Neutral
Formula: C23H30N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CC)CCCOCC)c1ccccc1
InChI:   InChI=1/C23H30N2O3S/c1-3-21(26)24(13-8-15-28-4-2)17-22(27)25-14-11-20-19(12-16-29-20)23(25)18-9-6-5-7-10-18/h5-7,9-10,12,16,23H,3-4,8,11,13-15,17H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -4.13079  SlogP: 3.98287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171661  Sterimol/B1: 2.21907  Sterimol/B2: 2.25009  Sterimol/B3: 8.28151
  Sterimol/B4: 8.64872  Sterimol/L: 19.5371 
 
 Surface and Volume Properties
  Accessible surface: 707.794  Positive charged surface: 480.382  Negative charged surface: 227.412  Volume: 412.25
  Hydrophobic surface: 623.866  Hydrophilic surface: 83.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.