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PUBCHEM-ZINC01648106

 MMsINC code: MMs02817628
Type: Neutral
Formula: C14H14N4O2S
SMILES:   S(C)C1=NC(=O)c2ncn(c2N1c1ccccc1)COC
InChI:   InChI=1/C14H14N4O2S/c1-20-9-17-8-15-11-12(19)16-14(21-2)18(13(11)17)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.358 g/mol  logS: -3.76771  SlogP: 2.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10247  Sterimol/B1: 3.58737  Sterimol/B2: 3.65742  Sterimol/B3: 4.83187
  Sterimol/B4: 6.4499  Sterimol/L: 14.0803 
 
 Surface and Volume Properties
  Accessible surface: 511.626  Positive charged surface: 340.345  Negative charged surface: 171.281  Volume: 276.75
  Hydrophobic surface: 393.617  Hydrophilic surface: 118.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.