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SIAL-ZINC04533400

MMsINC code: MMs03918686

Type: Neutral
Formula: C11H16N4S
SMILES:   S(CCCCCC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C11H16N4S/c1-2-3-4-5-6-16-11-9-10(13-7-12-9)14-8-15-11/h7-8H,2-6H2,1H3,(H,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.3356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.343 g/mol  logS: -4.87924  SlogP: 3.0253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015641  Sterimol/B1: 2.37535  Sterimol/B2: 2.37597  Sterimol/B3: 3.65162
  Sterimol/B4: 4.94359  Sterimol/L: 17.0879 
 
 Surface and Volume Properties
  Accessible surface: 487.771  Positive charged surface: 380.641  Negative charged surface: 107.13  Volume: 231.125
  Hydrophobic surface: 317.909  Hydrophilic surface: 169.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.