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PUBCHEM-ZINC06923349

 MMsINC code: MMs03903681
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S=C(Nc1ccccc1)NC(O)(CO)CO
InChI:   InChI=1/C10H14N2O3S/c13-6-10(15,7-14)12-9(16)11-8-4-2-1-3-5-8/h1-5,13-15H,6-7H2,(H2,11,12,16)

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Potential Energy
Epot(MMFF94)=108.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -2.09317  SlogP: -0.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685008  Sterimol/B1: 3.23505  Sterimol/B2: 3.47632  Sterimol/B3: 3.63637
  Sterimol/B4: 4.20322  Sterimol/L: 14.3336 
 
 Surface and Volume Properties
  Accessible surface: 450.566  Positive charged surface: 294.08  Negative charged surface: 156.486  Volume: 217.75
  Hydrophobic surface: 252.648  Hydrophilic surface: 197.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.