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CHEMBLOCK-ZINC00036748

 MMsINC code: MMs00487619
Type: Neutral
Formula: C11H8N4O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1ccncc1
InChI:   InChI=1/C11H8N4O2S2/c16-19(17,15-8-4-6-12-7-5-8)10-3-1-2-9-11(10)14-18-13-9/h1-7H,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.343 g/mol  logS: -2.29833  SlogP: 1.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332195  Sterimol/B1: 2.51941  Sterimol/B2: 3.60637  Sterimol/B3: 5.39922
  Sterimol/B4: 6.81534  Sterimol/L: 10.8221 
 
 Surface and Volume Properties
  Accessible surface: 445.409  Positive charged surface: 275.379  Negative charged surface: 170.03  Volume: 231.125
  Hydrophobic surface: 250.684  Hydrophilic surface: 194.725
 
 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.