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IBS-ZINC02343058

 MMsINC code: MMs01837956
Type: Neutral
Formula: C10H9N10S2+
SMILES:   S(Sc1[nH+]c2ncnc(N)c2[nH]1)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C10H8N10S2/c11-5-3-7(15-1-13-5)19-9(17-3)21-22-10-18-4-6(12)14-2-16-8(4)20-10/h1-2H,(H3,11,13,15,17,19)(H3,12,14,16,18,20)/p+1

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Potential Energy
Epot(MMFF94)=-21.0407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.384 g/mol  logS: -6.75143  SlogP: 0.4021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181821  Sterimol/B1: 2.86864  Sterimol/B2: 3.18987  Sterimol/B3: 3.82525
  Sterimol/B4: 6.38139  Sterimol/L: 14.7475 
 
 Surface and Volume Properties
  Accessible surface: 485.956  Positive charged surface: 313.191  Negative charged surface: 172.765  Volume: 259.125
  Hydrophobic surface: 145.504  Hydrophilic surface: 340.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01837957
IBS-ZINC02343058