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COMGENEX-ZINC05096398

 MMsINC code: MMs01174399
Type: Neutral
Formula: C18H30N2O4S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCCOC)C(OC)=O
InChI:   InChI=1/C18H30N2O4S/c1-5-7-9-14(6-2)17(21)20(10-8-11-23-3)12-16-19-15(13-25-16)18(22)24-4/h13-14H,5-12H2,1-4H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=69.7843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.514 g/mol  logS: -3.47731  SlogP: 3.7776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112163  Sterimol/B1: 3.00874  Sterimol/B2: 4.26064  Sterimol/B3: 5.60905
  Sterimol/B4: 9.61467  Sterimol/L: 18.2169 
 
 Surface and Volume Properties
  Accessible surface: 685.49  Positive charged surface: 510.662  Negative charged surface: 174.829  Volume: 368.25
  Hydrophobic surface: 554.552  Hydrophilic surface: 130.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.