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ACROSORGANICS-ZINC04262596

 MMsINC code: MMs00017686
Type: Tautomer
Formula: C5H5N4S2+
SMILES:   S=C1NC(=S)Nc2[nH+]c[nH]c12
InChI:   InChI=1/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-8.91035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.255 g/mol  logS: -3.45183  SlogP: -0.1957  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.18078e-08  Sterimol/B1: 2.33295  Sterimol/B2: 2.33328  Sterimol/B3: 3.68472
  Sterimol/B4: 5.6058  Sterimol/L: 10.851 
 
 Surface and Volume Properties
  Accessible surface: 336.939  Positive charged surface: 183.207  Negative charged surface: 153.731  Volume: 148
  Hydrophobic surface: 22.3006  Hydrophilic surface: 314.6384
 
 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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Parent related molecule:


MMs00017685
ACROSORGANICS-ZINC04262596