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IBS-ZINC04837094

 MMsINC code: MMs01900191
Type: Neutral
Formula: C6H9N2OS+
SMILES:   S1CC(O)C[n+]2cc[nH]c12
InChI:   InChI=1/C6H8N2OS/c9-5-3-8-2-1-7-6(8)10-4-5/h1-2,5,9H,3-4H2/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=22.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.217 g/mol  logS: -1.42816  SlogP: 0.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750466  Sterimol/B1: 2.86474  Sterimol/B2: 2.98642  Sterimol/B3: 3.48075
  Sterimol/B4: 4.37314  Sterimol/L: 10.4581 
 
 Surface and Volume Properties
  Accessible surface: 323.824  Positive charged surface: 255.847  Negative charged surface: 67.9763  Volume: 140.875
  Hydrophobic surface: 132.623  Hydrophilic surface: 191.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.