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PUBCHEM-ZINC05587256

 MMsINC code: MMs03314863
Type: Neutral
Formula: C12H8N4O2S
SMILES:   S\1C=2N(N=C(C)C(=O)N=2)C(=O)/C/1=C\c1ccncc1
InChI:   InChI=1/C12H8N4O2S/c1-7-10(17)14-12-16(15-7)11(18)9(19-12)6-8-2-4-13-5-3-8/h2-6H,1H3/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.288 g/mol  logS: -2.90285  SlogP: 1.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00917439  Sterimol/B1: 2.47614  Sterimol/B2: 2.6105  Sterimol/B3: 3.77142
  Sterimol/B4: 4.64923  Sterimol/L: 15.5208 
 
 Surface and Volume Properties
  Accessible surface: 455.956  Positive charged surface: 253.353  Negative charged surface: 202.603  Volume: 228.5
  Hydrophobic surface: 265.744  Hydrophilic surface: 190.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.