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COMGENEX-ZINC00322723

 MMsINC code: MMs01122548
Type: Neutral
Formula: C17H26N2O3S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)CCC)C(OCC)=O
InChI:   InChI=1/C17H26N2O3S/c1-3-10-19(16(20)13-8-6-5-7-9-13)11-15-18-14(12-23-15)17(21)22-4-2/h12-13H,3-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=56.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.472 g/mol  logS: -3.37183  SlogP: 3.9051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110219  Sterimol/B1: 2.74709  Sterimol/B2: 3.79395  Sterimol/B3: 4.09829
  Sterimol/B4: 8.61626  Sterimol/L: 14.9851 
 
 Surface and Volume Properties
  Accessible surface: 623.379  Positive charged surface: 427.434  Negative charged surface: 195.945  Volume: 331.375
  Hydrophobic surface: 502.655  Hydrophilic surface: 120.724
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.