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PUBCHEM-ZINC05956847

 MMsINC code: MMs03459928
Type: Neutral
Formula: C7H11NS
SMILES:   s1cc(nc1CC)CC
InChI:   InChI=1/C7H11NS/c1-3-6-5-9-7(4-2)8-6/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.73429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.238 g/mol  logS: -0.96373  SlogP: 2.26784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988901  Sterimol/B1: 2.12896  Sterimol/B2: 2.65063  Sterimol/B3: 3.2656
  Sterimol/B4: 5.62041  Sterimol/L: 10.5063 
 
 Surface and Volume Properties
  Accessible surface: 343.402  Positive charged surface: 228.379  Negative charged surface: 115.022  Volume: 146.75
  Hydrophobic surface: 293.187  Hydrophilic surface: 50.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.