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COMGENEX-ZINC04572339

 MMsINC code: MMs01147621
Type: Neutral
Formula: C18H30N2O4S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCOC)C(OCC)=O
InChI:   InChI=1/C18H30N2O4S/c1-5-8-9-14(6-2)17(21)20(10-11-23-4)12-16-19-15(13-25-16)18(22)24-7-3/h13-14H,5-12H2,1-4H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=72.9665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.514 g/mol  logS: -3.60275  SlogP: 3.7776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101708  Sterimol/B1: 2.945  Sterimol/B2: 3.70776  Sterimol/B3: 5.95166
  Sterimol/B4: 8.28305  Sterimol/L: 18.8582 
 
 Surface and Volume Properties
  Accessible surface: 689.159  Positive charged surface: 505.524  Negative charged surface: 183.635  Volume: 372.625
  Hydrophobic surface: 546.396  Hydrophilic surface: 142.763
 
 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.