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PUBCHEM-ZINC05549957

 MMsINC code: MMs03304335
Type: Neutral
Formula: C12H13N3OS
SMILES:   S(\C(=N/Oc1ncnc2c1cccc2)\C)CC
InChI:   InChI=1/C12H13N3OS/c1-3-17-9(2)15-16-12-10-6-4-5-7-11(10)13-8-14-12/h4-8H,3H2,1-2H3/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -4.32498  SlogP: 3.0951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23987  Sterimol/B1: 2.47058  Sterimol/B2: 4.45576  Sterimol/B3: 5.50952
  Sterimol/B4: 7.13295  Sterimol/L: 12.8285 
 
 Surface and Volume Properties
  Accessible surface: 484.296  Positive charged surface: 298.446  Negative charged surface: 181.799  Volume: 235.25
  Hydrophobic surface: 340.083  Hydrophilic surface: 144.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.