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TIMTEC-ZINC00207040

 MMsINC code: MMs03946116
Type: Neutral
Formula: C11H19N2OS+
SMILES:   s1cc([nH+]c1N)C1CC(OCC1)(CC)C
InChI:   InChI=1/C11H18N2OS/c1-3-11(2)6-8(4-5-14-11)9-7-15-10(12)13-9/h7-8H,3-6H2,1-2H3,(H2,12,13)/p+1/t8-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.352 g/mol  logS: -2.16646  SlogP: 2.2071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150534  Sterimol/B1: 2.44351  Sterimol/B2: 2.59634  Sterimol/B3: 4.94269
  Sterimol/B4: 4.97409  Sterimol/L: 13.192 
 
 Surface and Volume Properties
  Accessible surface: 435.706  Positive charged surface: 301.191  Negative charged surface: 134.515  Volume: 222.875
  Hydrophobic surface: 293.457  Hydrophilic surface: 142.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.