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PUBCHEM-ZINC06591674

 MMsINC code: MMs03810642
Type: Neutral
Formula: C12H20N2OS
SMILES:   s1ccnc1C(N1CCOCC1)(CC)CC
InChI:   InChI=1/C12H20N2OS/c1-3-12(4-2,11-13-5-10-16-11)14-6-8-15-9-7-14/h5,10H,3-4,6-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=117.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.371 g/mol  logS: -1.30722  SlogP: 2.8021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371473  Sterimol/B1: 2.46226  Sterimol/B2: 2.64371  Sterimol/B3: 5.73797
  Sterimol/B4: 6.92117  Sterimol/L: 11.9445 
 
 Surface and Volume Properties
  Accessible surface: 423.579  Positive charged surface: 306.102  Negative charged surface: 117.477  Volume: 235.5
  Hydrophobic surface: 362.977  Hydrophilic surface: 60.602
 
 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


MMs03810643
PUBCHEM-ZINC06591674