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COMGENEX-ZINC04781606

 MMsINC code: MMs01160222
Type: Neutral
Formula: C19H32N2O4S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCCOCC)C(OC)=O
InChI:   InChI=1/C19H32N2O4S/c1-5-8-10-15(6-2)18(22)21(11-9-12-25-7-3)13-17-20-16(14-26-17)19(23)24-4/h14-15H,5-13H2,1-4H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=50.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.541 g/mol  logS: -3.80452  SlogP: 4.1677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307285  Sterimol/B1: 2.29317  Sterimol/B2: 2.33956  Sterimol/B3: 8.19167
  Sterimol/B4: 11.8051  Sterimol/L: 15.0107 
 
 Surface and Volume Properties
  Accessible surface: 728.725  Positive charged surface: 527.631  Negative charged surface: 201.094  Volume: 391.25
  Hydrophobic surface: 582.838  Hydrophilic surface: 145.887
 
 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.