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ASINEX-ZINC00380458

 MMsINC code: MMs00127302
Type: Neutral
Formula: C9H9N3O2S2
SMILES:   s1cnnc1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H9N3O2S2/c1-7-2-4-8(5-3-7)16(13,14)12-9-11-10-6-15-9/h2-6H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.322 g/mol  logS: -3.45885  SlogP: 1.64732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116186  Sterimol/B1: 3.31277  Sterimol/B2: 3.46239  Sterimol/B3: 4.17177
  Sterimol/B4: 6.1792  Sterimol/L: 12.2838 
 
 Surface and Volume Properties
  Accessible surface: 427.374  Positive charged surface: 207.088  Negative charged surface: 220.286  Volume: 208.75
  Hydrophobic surface: 274.378  Hydrophilic surface: 152.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.