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COMGENEX-ZINC06833824

 MMsINC code: MMs01213094
Type: Neutral
Formula: C19H32N2O3S
SMILES:   s1cc(nc1CN(C(=O)CCCCCC)CCC(C)C)C(OCC)=O
InChI:   InChI=1/C19H32N2O3S/c1-5-7-8-9-10-18(22)21(12-11-15(3)4)13-17-20-16(14-25-17)19(23)24-6-2/h14-15H,5-13H2,1-4H3

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Potential Energy
Epot(MMFF94)=39.9581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.542 g/mol  logS: -4.81776  SlogP: 4.9313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089118  Sterimol/B1: 2.78233  Sterimol/B2: 4.45404  Sterimol/B3: 5.71081
  Sterimol/B4: 8.84222  Sterimol/L: 19.9161 
 
 Surface and Volume Properties
  Accessible surface: 722.187  Positive charged surface: 509.946  Negative charged surface: 212.241  Volume: 380.75
  Hydrophobic surface: 559.671  Hydrophilic surface: 162.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.