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COMGENEX-ZINC06734357

 MMsINC code: MMs01197088
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   s1c(nnc1SC(CC)C(OCC)=O)NC(=O)c1ccc(cc1)CCCCC
InChI:   InChI=1/C20H27N3O3S2/c1-4-7-8-9-14-10-12-15(13-11-14)17(24)21-19-22-23-20(28-19)27-16(5-2)18(25)26-6-3/h10-13,16H,4-9H2,1-3H3,(H,21,22,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -8.71538  SlogP: 4.95687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024283  Sterimol/B1: 2.67971  Sterimol/B2: 4.7311  Sterimol/B3: 5.46738
  Sterimol/B4: 5.7573  Sterimol/L: 23.3964 
 
 Surface and Volume Properties
  Accessible surface: 767.699  Positive charged surface: 472.853  Negative charged surface: 294.846  Volume: 401.25
  Hydrophobic surface: 562.602  Hydrophilic surface: 205.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.