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PUBCHEM-ZINC05552023

 MMsINC code: MMs03304977
Type: Neutral
Formula: C10H14N2O2S
SMILES:   S1CCNC1c1c([O-])c([nH+]cc1CO)C
InChI:   InChI=1/C10H14N2O2S/c1-6-9(14)8(7(5-13)4-12-6)10-11-2-3-15-10/h4,10-11,13-14H,2-3,5H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=46.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -0.84721  SlogP: 1.14212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786449  Sterimol/B1: 2.02226  Sterimol/B2: 2.99637  Sterimol/B3: 3.82396
  Sterimol/B4: 8.59035  Sterimol/L: 10.8698 
 
 Surface and Volume Properties
  Accessible surface: 416.348  Positive charged surface: 305.899  Negative charged surface: 110.449  Volume: 207.875
  Hydrophobic surface: 242.445  Hydrophilic surface: 173.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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.