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PUBCHEM-ZINC00364156

 MMsINC code: MMs02663510
Type: Neutral
Formula: C13H11N3O2S3
SMILES:   s1c(nnc1SC)NS(=O)(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H11N3O2S3/c1-19-13-15-14-12(20-13)16-21(17,18)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.448 g/mol  logS: -6.48595  SlogP: 3.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928323  Sterimol/B1: 3.05713  Sterimol/B2: 3.24206  Sterimol/B3: 4.30664
  Sterimol/B4: 8.3181  Sterimol/L: 13.3985 
 
 Surface and Volume Properties
  Accessible surface: 526.198  Positive charged surface: 220.553  Negative charged surface: 295.107  Volume: 273.375
  Hydrophobic surface: 363.526  Hydrophilic surface: 162.672
 
 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.