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COMGENEX-ZINC06727825

 MMsINC code: MMs01196067
Type: Neutral
Formula: C16H24N2O2S
SMILES:   s1ccnc1CN(C(=O)C1OCCC1)CC1CCCCC1
InChI:   InChI=1/C16H24N2O2S/c19-16(14-7-4-9-20-14)18(12-15-17-8-10-21-15)11-13-5-2-1-3-6-13/h8,10,13-14H,1-7,9,11-12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=66.4228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -2.99586  SlogP: 3.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910999  Sterimol/B1: 3.35102  Sterimol/B2: 3.38661  Sterimol/B3: 3.60548
  Sterimol/B4: 8.68216  Sterimol/L: 13.3499 
 
 Surface and Volume Properties
  Accessible surface: 540.933  Positive charged surface: 396.772  Negative charged surface: 144.161  Volume: 303.75
  Hydrophobic surface: 495.063  Hydrophilic surface: 45.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.