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PUBCHEM-ZINC05641051

 MMsINC code: MMs03332374
Type: Neutral
Formula: C8H8N4S
SMILES:   S(C)c1[nH]nc(n1)-c1ccncc1
InChI:   InChI=1/C8H8N4S/c1-13-8-10-7(11-12-8)6-2-4-9-5-3-6/h2-5H,1H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -3.03404  SlogP: 1.5886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00936821  Sterimol/B1: 2.37429  Sterimol/B2: 2.37564  Sterimol/B3: 3.13012
  Sterimol/B4: 5.59169  Sterimol/L: 12.3956 
 
 Surface and Volume Properties
  Accessible surface: 389.916  Positive charged surface: 248.234  Negative charged surface: 141.682  Volume: 174.375
  Hydrophobic surface: 246.662  Hydrophilic surface: 143.254
 
 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.