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COMGENEX-ZINC04507678

 MMsINC code: MMs01143051
Type: Neutral
Formula: C16H24N2O4S
SMILES:   s1cc(nc1CN(C(=O)C1CCCC1)CCOC)C(OCC)=O
InChI:   InChI=1/C16H24N2O4S/c1-3-22-16(20)13-11-23-14(17-13)10-18(8-9-21-2)15(19)12-6-4-5-7-12/h11-12H,3-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=68.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.444 g/mol  logS: -2.47027  SlogP: 2.7514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564705  Sterimol/B1: 3.2817  Sterimol/B2: 3.35681  Sterimol/B3: 5.14994
  Sterimol/B4: 6.98371  Sterimol/L: 16.2196 
 
 Surface and Volume Properties
  Accessible surface: 581.959  Positive charged surface: 435.097  Negative charged surface: 146.862  Volume: 323.875
  Hydrophobic surface: 492.192  Hydrophilic surface: 89.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.