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PUBCHEM-ZINC00364077

 MMsINC code: MMs02663467
Type: Neutral
Formula: C10H11N3O2S3
SMILES:   s1c(nnc1SC)NS(=O)(=O)c1ccccc1C
InChI:   InChI=1/C10H11N3O2S3/c1-7-5-3-4-6-8(7)18(14,15)13-9-11-12-10(16-2)17-9/h3-6H,1-2H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.415 g/mol  logS: -4.76854  SlogP: 2.36922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150555  Sterimol/B1: 2.35744  Sterimol/B2: 3.29666  Sterimol/B3: 5.63309
  Sterimol/B4: 6.13554  Sterimol/L: 13.1114 
 
 Surface and Volume Properties
  Accessible surface: 482.776  Positive charged surface: 207.188  Negative charged surface: 275.587  Volume: 247.5
  Hydrophobic surface: 328.668  Hydrophilic surface: 154.108
 
 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.