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PUBCHEM-ZINC06225603

 MMsINC code: MMs03620621
Type: Neutral
Formula: C9H13NO2S
SMILES:   s1c(ccc1CC)CC(N)C(O)=O
InChI:   InChI=1/C9H13NO2S/c1-2-6-3-4-7(13-6)5-8(10)9(11)12/h3-4,8H,2,5,10H2,1H3,(H,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=32.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.42894  SlogP: 1.26484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652105  Sterimol/B1: 2.47488  Sterimol/B2: 3.41243  Sterimol/B3: 3.57682
  Sterimol/B4: 3.97584  Sterimol/L: 13.8382 
 
 Surface and Volume Properties
  Accessible surface: 408.009  Positive charged surface: 265.491  Negative charged surface: 142.517  Volume: 188.375
  Hydrophobic surface: 245.576  Hydrophilic surface: 162.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.