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IBS-ZINC02343058

 MMsINC code: MMs01837957
Type: Tautomer
Formula: C10H8N10S2
SMILES:   S(Sc1[nH]c2ncnc(N)c2n1)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.376 g/mol  logS: -6.77582  SlogP: 0.983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443928  Sterimol/B1: 2.58906  Sterimol/B2: 3.56008  Sterimol/B3: 3.74937
  Sterimol/B4: 6.23835  Sterimol/L: 14.8749 
 
 Surface and Volume Properties
  Accessible surface: 503.372  Positive charged surface: 330.114  Negative charged surface: 173.258  Volume: 256.875
  Hydrophobic surface: 162.448  Hydrophilic surface: 340.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  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:


MMs01837956
IBS-ZINC02343058