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PEPTECH-ZINC02575669

 MMsINC code: MMs02616820
Type: Neutral
Formula: C8H11NO2S
SMILES:   s1cc(cc1)CC(N)CC(O)=O
InChI:   InChI=1/C8H11NO2S/c9-7(4-8(10)11)3-6-1-2-12-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=19.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -0.64278  SlogP: 1.09257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113267  Sterimol/B1: 2.67315  Sterimol/B2: 2.94862  Sterimol/B3: 3.67594
  Sterimol/B4: 4.54126  Sterimol/L: 12.4317 
 
 Surface and Volume Properties
  Accessible surface: 375.696  Positive charged surface: 209.019  Negative charged surface: 166.677  Volume: 170.25
  Hydrophobic surface: 245.415  Hydrophilic surface: 130.281
 
 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.