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PUBCHEM-ZINC05515327

 MMsINC code: MMs03294528
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S(\C(=N/c1ccccc1)\N)CC(O)=O
InChI:   InChI=1/C9H10N2O2S/c10-9(14-6-8(12)13)11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=24.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -2.83141  SlogP: 1.4506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933055  Sterimol/B1: 2.93211  Sterimol/B2: 3.21366  Sterimol/B3: 3.35492
  Sterimol/B4: 5.80591  Sterimol/L: 12.4399 
 
 Surface and Volume Properties
  Accessible surface: 405.781  Positive charged surface: 240.76  Negative charged surface: 165.021  Volume: 186.75
  Hydrophobic surface: 218.542  Hydrophilic surface: 187.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03294529
PUBCHEM-ZINC05515327