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ALFAAESAR-ZINC00121458

 MMsINC code: MMs00019691
Type: Neutral
Formula: C9H9N3O2S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N)cc1
InChI:   InChI=1/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.322 g/mol  logS: -2.23897  SlogP: 1.5261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123028  Sterimol/B1: 2.31834  Sterimol/B2: 4.53639  Sterimol/B3: 4.66259
  Sterimol/B4: 5.03031  Sterimol/L: 12.0418 
 
 Surface and Volume Properties
  Accessible surface: 417.271  Positive charged surface: 227.393  Negative charged surface: 189.878  Volume: 205
  Hydrophobic surface: 240.744  Hydrophilic surface: 176.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.