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PUBCHEM-ZINC05324032

 MMsINC code: MMs03239976
Type: Neutral
Formula: C8H6N2S3
SMILES:   S(C(S)=S)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C8H6N2S3/c11-8(12)13-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.348 g/mol  logS: -6.11273  SlogP: 2.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000689114  Sterimol/B1: 2.25388  Sterimol/B2: 2.45301  Sterimol/B3: 3.99245
  Sterimol/B4: 4.02227  Sterimol/L: 13.4665 
 
 Surface and Volume Properties
  Accessible surface: 397.42  Positive charged surface: 160.327  Negative charged surface: 237.093  Volume: 186.25
  Hydrophobic surface: 234.902  Hydrophilic surface: 162.518
 
 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.