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COMGENEX-ZINC04528095

 MMsINC code: MMs01145707
Type: Neutral
Formula: C15H25N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCC)CCCOCC
InChI:   InChI=1/C15H25N3O3S/c1-3-5-7-14(20)18(9-6-10-21-4-2)12-13(19)17-15-16-8-11-22-15/h8,11H,3-7,9-10,12H2,1-2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=42.3603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.449 g/mol  logS: -3.03611  SlogP: 2.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592511  Sterimol/B1: 2.17442  Sterimol/B2: 3.332  Sterimol/B3: 3.43403
  Sterimol/B4: 12.1269  Sterimol/L: 16.8254 
 
 Surface and Volume Properties
  Accessible surface: 646.534  Positive charged surface: 469.459  Negative charged surface: 177.076  Volume: 321.5
  Hydrophobic surface: 496.923  Hydrophilic surface: 149.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.