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PUBCHEM-ZINC05161707

 MMsINC code: MMs03217165
Type: Neutral
Formula: C9H12N2O3S
SMILES:   S(CC(N)C(O)=O)c1cc(N)ccc1O
InChI:   InChI=1/C9H12N2O3S/c10-5-1-2-7(12)8(3-5)15-4-6(11)9(13)14/h1-3,6,12H,4,10-11H2,(H,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=60.7752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -1.45241  SlogP: 0.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514486  Sterimol/B1: 3.01478  Sterimol/B2: 3.13943  Sterimol/B3: 4.14764
  Sterimol/B4: 5.06938  Sterimol/L: 12.3643 
 
 Surface and Volume Properties
  Accessible surface: 431.022  Positive charged surface: 271.591  Negative charged surface: 159.431  Volume: 200.5
  Hydrophobic surface: 150.783  Hydrophilic surface: 280.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.