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PUBCHEM-ZINC01566399

 MMsINC code: MMs02814660
Type: Neutral
Formula: C11H16N4O2S
SMILES:   S(CC(OCC)OCC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C11H16N4O2S/c1-3-16-8(17-4-2)5-18-11-9-10(13-6-12-9)14-7-15-11/h6-8H,3-5H2,1-2H3,(H,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.341 g/mol  logS: -3.62503  SlogP: 1.8441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137007  Sterimol/B1: 2.32075  Sterimol/B2: 3.69755  Sterimol/B3: 5.59755
  Sterimol/B4: 7.79275  Sterimol/L: 14.1222 
 
 Surface and Volume Properties
  Accessible surface: 521.614  Positive charged surface: 405.071  Negative charged surface: 116.543  Volume: 249
  Hydrophobic surface: 325.829  Hydrophilic surface: 195.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.