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COMGENEX-ZINC04158231

 MMsINC code: MMs01129921
Type: Neutral
Formula: C15H24N2O4S
SMILES:   S(CCCC(OCC)=O)c1ncc(n1CC1OCCC1)CO
InChI:   InChI=1/C15H24N2O4S/c1-2-20-14(19)6-4-8-22-15-16-9-12(11-18)17(15)10-13-5-3-7-21-13/h9,13,18H,2-8,10-11H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=25.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.433 g/mol  logS: -2.94428  SlogP: 2.5226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318508  Sterimol/B1: 3.29973  Sterimol/B2: 3.77555  Sterimol/B3: 5.12404
  Sterimol/B4: 5.68365  Sterimol/L: 19.0231 
 
 Surface and Volume Properties
  Accessible surface: 616.522  Positive charged surface: 484.298  Negative charged surface: 132.224  Volume: 317.125
  Hydrophobic surface: 452.851  Hydrophilic surface: 163.671
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.