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COMGENEX-ZINC04751974

 MMsINC code: MMs01156885
Type: Neutral
Formula: C19H31N3O6S
SMILES:   s1cc(nc1CN(C(=O)CCC(OCC)=O)CCCOC)C(=O)NCCCOC
InChI:   InChI=1/C19H31N3O6S/c1-4-28-18(24)8-7-17(23)22(10-6-12-27-3)13-16-21-15(14-29-16)19(25)20-9-5-11-26-2/h14H,4-13H2,1-3H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=38.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.538 g/mol  logS: -1.61356  SlogP: 1.8842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0822962  Sterimol/B1: 2.35436  Sterimol/B2: 5.35349  Sterimol/B3: 6.97698
  Sterimol/B4: 9.19019  Sterimol/L: 22.5004 
 
 Surface and Volume Properties
  Accessible surface: 804.662  Positive charged surface: 614.961  Negative charged surface: 189.701  Volume: 411.5
  Hydrophobic surface: 643.306  Hydrophilic surface: 161.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.