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ENAMINE-ZINC04950677

 MMsINC code: MMs01569695
Type: Neutral
Formula: C7H11N2OS+
SMILES:   S1CC(O)C[n+]2ccn(c12)C
InChI:   InChI=1/C7H11N2OS/c1-8-2-3-9-4-6(10)5-11-7(8)9/h2-3,6,10H,4-5H2,1H3/q+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=23.9006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.244 g/mol  logS: -1.32217  SlogP: 0.4048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679175  Sterimol/B1: 2.81269  Sterimol/B2: 2.86752  Sterimol/B3: 3.08112
  Sterimol/B4: 5.55204  Sterimol/L: 10.841 
 
 Surface and Volume Properties
  Accessible surface: 347.779  Positive charged surface: 293.1  Negative charged surface: 54.6795  Volume: 160.25
  Hydrophobic surface: 185.953  Hydrophilic surface: 161.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.