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PUBCHEM-ZINC05479700

 MMsINC code: MMs03281184
Type: Neutral
Formula: C7H8N4S2
SMILES:   S=C1N(C=Nc2nc[nH]c12)CCS
InChI:   InChI=1/C7H8N4S2/c12-2-1-11-4-10-6-5(7(11)13)8-3-9-6/h3-4,12H,1-2H2,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.301 g/mol  logS: -3.29188  SlogP: 0.9904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067291  Sterimol/B1: 2.28513  Sterimol/B2: 3.45976  Sterimol/B3: 4.09096
  Sterimol/B4: 4.40125  Sterimol/L: 12.9833 
 
 Surface and Volume Properties
  Accessible surface: 382.393  Positive charged surface: 228.968  Negative charged surface: 153.426  Volume: 179.375
  Hydrophobic surface: 165.034  Hydrophilic surface: 217.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.