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PUBCHEM-ZINC00418382

 MMsINC code: MMs02680079
Type: Neutral
Formula: C12H10N6OS
SMILES:   s1cc(nc1NC(=O)c1cc(-n2nnnc2)ccc1)C
InChI:   InChI=1/C12H10N6OS/c1-8-6-20-12(14-8)15-11(19)9-3-2-4-10(5-9)18-7-13-16-17-18/h2-7H,1H3,(H,14,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.319 g/mol  logS: -2.80808  SlogP: 1.67952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00301104  Sterimol/B1: 2.1798  Sterimol/B2: 2.51176  Sterimol/B3: 4.3693
  Sterimol/B4: 4.70931  Sterimol/L: 16.879 
 
 Surface and Volume Properties
  Accessible surface: 496.76  Positive charged surface: 228.906  Negative charged surface: 233.954  Volume: 246.5
  Hydrophobic surface: 379.271  Hydrophilic surface: 117.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.