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PUBCHEM-ZINC06615639

 MMsINC code: MMs03820878
Type: Neutral
Formula: C11H15NOS
SMILES:   S(CC1OCCC1)c1ccccc1N
InChI:   InChI=1/C11H15NOS/c12-10-5-1-2-6-11(10)14-8-9-4-3-7-13-9/h1-2,5-6,9H,3-4,7-8,12H2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=56.1819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.313 g/mol  logS: -2.82218  SlogP: 2.5399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444169  Sterimol/B1: 2.90622  Sterimol/B2: 3.26803  Sterimol/B3: 3.36208
  Sterimol/B4: 5.39682  Sterimol/L: 13.4828 
 
 Surface and Volume Properties
  Accessible surface: 429.452  Positive charged surface: 295.496  Negative charged surface: 133.956  Volume: 207.875
  Hydrophobic surface: 343.486  Hydrophilic surface: 85.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.