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CHEMDIV-ZINC00212928

 MMsINC code: MMs00841046
Type: Neutral
Formula: C11H8N4O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1cccnc1
InChI:   InChI=1/C11H8N4O2S2/c16-19(17,15-8-3-2-6-12-7-8)10-5-1-4-9-11(10)14-18-13-9/h1-7,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.692 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: 0.348036  Sterimol/B1: 2.51602  Sterimol/B2: 4.17472  Sterimol/B3: 4.6269
  Sterimol/B4: 6.14741  Sterimol/L: 10.9977 
 
 Surface and Volume Properties
  Accessible surface: 447.202  Positive charged surface: 265.787  Negative charged surface: 181.415  Volume: 230.125
  Hydrophobic surface: 252.394  Hydrophilic surface: 194.808
 
 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.