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PUBCHEM-ZINC06169751

 MMsINC code: MMs03578087
Type: Neutral
Formula: C13H20N2O2S
SMILES:   s1ccnc1CN(C(=O)COC)C1CCCCC1
InChI:   InChI=1/C13H20N2O2S/c1-17-10-13(16)15(9-12-14-7-8-18-12)11-5-3-2-4-6-11/h7-8,11H,2-6,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=60.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.381 g/mol  logS: -1.74025  SlogP: 2.7172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156288  Sterimol/B1: 2.32234  Sterimol/B2: 3.00356  Sterimol/B3: 4.50143
  Sterimol/B4: 9.1629  Sterimol/L: 12.5278 
 
 Surface and Volume Properties
  Accessible surface: 489.65  Positive charged surface: 364.616  Negative charged surface: 125.033  Volume: 260.875
  Hydrophobic surface: 443.729  Hydrophilic surface: 45.921
 
 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.