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KEYORGANICS-ZINC00168385

 MMsINC code: MMs02092944
Type: Neutral
Formula: C8H8N4S
SMILES:   S=C(Nc1cc2[nH]cnc2cc1)N
InChI:   InChI=1/C8H8N4S/c9-8(13)12-5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H,10,11)(H3,9,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -2.98895  SlogP: 1.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248132  Sterimol/B1: 2.097  Sterimol/B2: 3.03653  Sterimol/B3: 4.00958
  Sterimol/B4: 4.79696  Sterimol/L: 12.6714 
 
 Surface and Volume Properties
  Accessible surface: 370.541  Positive charged surface: 232.205  Negative charged surface: 138.336  Volume: 169.125
  Hydrophobic surface: 167.419  Hydrophilic surface: 203.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.