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CHEMBLOCK-ZINC06668016

 MMsINC code: MMs00582168
Type: Neutral
Formula: C10H8N4O2S
SMILES:   s1nc2c3N(C)C(=O)C(=O)N(c3ccc2n1)C
InChI:   InChI=1/C10H8N4O2S/c1-13-6-4-3-5-7(12-17-11-5)8(6)14(2)10(16)9(13)15/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.266 g/mol  logS: -2.23567  SlogP: 0.6305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254576  Sterimol/B1: 2.51306  Sterimol/B2: 2.51363  Sterimol/B3: 4.87503
  Sterimol/B4: 5.60773  Sterimol/L: 11.4415 
 
 Surface and Volume Properties
  Accessible surface: 395.658  Positive charged surface: 280.883  Negative charged surface: 114.776  Volume: 202
  Hydrophobic surface: 208.728  Hydrophilic surface: 186.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.