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TIMTEC-ZINC01081237

 MMsINC code: MMs03946966
Type: Neutral
Formula: C5H5N4OS+
SMILES:   S=C1NC(=O)Nc2[nH]c[nH+]c12
InChI:   InChI=1/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-3.22018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.188 g/mol  logS: -2.23519  SlogP: -0.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.39782e-07  Sterimol/B1: 2.33063  Sterimol/B2: 2.33537  Sterimol/B3: 3.69444
  Sterimol/B4: 5.38116  Sterimol/L: 9.78598 
 
 Surface and Volume Properties
  Accessible surface: 313.665  Positive charged surface: 195.529  Negative charged surface: 118.136  Volume: 133.375
  Hydrophobic surface: 21.947  Hydrophilic surface: 291.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: no related molecules available.