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PUBCHEM-ZINC06345506

 MMsINC code: MMs03678969
Type: Neutral
Formula: C5H6N4S2
SMILES:   S=C1N=C(NC(=S)N)C=CN1
InChI:   InChI=1/C5H6N4S2/c6-4(10)8-3-1-2-7-5(11)9-3/h1-2H,(H4,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.263 g/mol  logS: -3.13069  SlogP: -0.3801  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.16281e-06  Sterimol/B1: 2.3316  Sterimol/B2: 2.33742  Sterimol/B3: 2.52212
  Sterimol/B4: 6.5876  Sterimol/L: 10.4239 
 
 Surface and Volume Properties
  Accessible surface: 335.875  Positive charged surface: 158.087  Negative charged surface: 177.788  Volume: 152.875
  Hydrophobic surface: 83.5222  Hydrophilic surface: 252.3528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.