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PUBCHEM-ZINC04165201

 MMsINC code: MMs03095398
Type: Neutral
Formula: C8H10ClNO2S
SMILES:   Clc1sc(cc1)C(CC(O)=O)CN
InChI:   InChI=1/C8H10ClNO2S/c9-7-2-1-6(13-7)5(4-10)3-8(11)12/h1-2,5H,3-4,10H2,(H,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=14.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.692 g/mol  logS: -1.71581  SlogP: 1.9185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201729  Sterimol/B1: 2.52913  Sterimol/B2: 3.52404  Sterimol/B3: 4.70421
  Sterimol/B4: 5.83648  Sterimol/L: 11.546 
 
 Surface and Volume Properties
  Accessible surface: 395.946  Positive charged surface: 209.773  Negative charged surface: 186.174  Volume: 187.25
  Hydrophobic surface: 249.982  Hydrophilic surface: 145.964
 
 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.