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ENAMINE-ZINC07141329

 MMsINC code: MMs01722992
Type: Neutral
Formula: C18H22N2O5S
SMILES:   s1c2c(nc1CCC(OCC(=O)NCCCC(OCC)=O)=O)cccc2
InChI:   InChI=1/C18H22N2O5S/c1-2-24-17(22)8-5-11-19-15(21)12-25-18(23)10-9-16-20-13-6-3-4-7-14(13)26-16/h3-4,6-7H,2,5,8-12H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=36.1755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.449 g/mol  logS: -3.21857  SlogP: 2.23157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0155325  Sterimol/B1: 2.59965  Sterimol/B2: 3.79247  Sterimol/B3: 3.96164
  Sterimol/B4: 4.87903  Sterimol/L: 26.1487 
 
 Surface and Volume Properties
  Accessible surface: 706.173  Positive charged surface: 461.034  Negative charged surface: 245.139  Volume: 353.875
  Hydrophobic surface: 535.632  Hydrophilic surface: 170.541
 
 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.