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PUBCHEM-ZINC00443611

 MMsINC code: MMs02684389
Type: Neutral
Formula: C11H15NOS
SMILES:   S(C(C(=O)NCC)C)c1ccccc1
InChI:   InChI=1/C11H15NOS/c1-3-12-11(13)9(2)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=38.4367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.313 g/mol  logS: -3.23327  SlogP: 2.3033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981874  Sterimol/B1: 2.24149  Sterimol/B2: 2.8937  Sterimol/B3: 3.48249
  Sterimol/B4: 7.19129  Sterimol/L: 12.5286 
 
 Surface and Volume Properties
  Accessible surface: 437.859  Positive charged surface: 263.408  Negative charged surface: 174.451  Volume: 212.375
  Hydrophobic surface: 333.552  Hydrophilic surface: 104.307
 
 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.