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NCID-ZINC01581339

 MMsINC code: MMs02238733
Type: Tautomer
Formula: C6H7N4S2+
SMILES:   S=C1NC(=S)Nc2[nH+]cn(c12)C
InChI:   InChI=1/C6H6N4S2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-5.03235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.282 g/mol  logS: -3.34584  SlogP: 0.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179551  Sterimol/B1: 2.38533  Sterimol/B2: 2.38576  Sterimol/B3: 4.54641
  Sterimol/B4: 5.0919  Sterimol/L: 11.6966 
 
 Surface and Volume Properties
  Accessible surface: 356.955  Positive charged surface: 217.24  Negative charged surface: 139.715  Volume: 169.375
  Hydrophobic surface: 67.4376  Hydrophilic surface: 289.5174
 
 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:


MMs02238732
NCID-ZINC01581339