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PUBCHEM-ZINC03954221

 MMsINC code: MMs03085135
Type: Neutral
Formula: C10H11NO3S
SMILES:   S(C(=O)c1ccccc1)CC(N)C(O)=O
InChI:   InChI=1/C10H11NO3S/c11-8(9(12)13)6-15-10(14)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=50.8285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -2.42483  SlogP: 0.9719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324913  Sterimol/B1: 2.7937  Sterimol/B2: 3.06506  Sterimol/B3: 3.47269
  Sterimol/B4: 4.12561  Sterimol/L: 14.406 
 
 Surface and Volume Properties
  Accessible surface: 432.6  Positive charged surface: 238.857  Negative charged surface: 193.743  Volume: 202.375
  Hydrophobic surface: 232.337  Hydrophilic surface: 200.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.