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ASINEX-ZINC02569230

 MMsINC code: MMs00275066
Type: Neutral
Formula: C5H9N3O2S
SMILES:   S=C1NCN(CN1)CC(O)=O
InChI:   InChI=1/C5H9N3O2S/c9-4(10)1-8-2-6-5(11)7-3-8/h1-3H2,(H,9,10)(H2,6,7,11)

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Potential Energy
Epot(MMFF94)=-31.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.212 g/mol  logS: -0.27454  SlogP: -1.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881876  Sterimol/B1: 2.37794  Sterimol/B2: 2.99742  Sterimol/B3: 3.09103
  Sterimol/B4: 4.95657  Sterimol/L: 12.1067 
 
 Surface and Volume Properties
  Accessible surface: 340.928  Positive charged surface: 212.605  Negative charged surface: 128.323  Volume: 146.125
  Hydrophobic surface: 92.8384  Hydrophilic surface: 248.0896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00275067
ASINEX-ZINC02569230