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MAYBRIDGE-ZINC00171814

 MMsINC code: MMs02146475
Type: Neutral
Formula: C13H12N4OS
SMILES:   s1c2c(ncnc2N2CCOCC2)c2cccnc12
InChI:   InChI=1/C13H12N4OS/c1-2-9-10-11(19-13(9)14-3-1)12(16-8-15-10)17-4-6-18-7-5-17/h1-3,8H,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -3.64016  SlogP: 2.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306225  Sterimol/B1: 3.01562  Sterimol/B2: 3.14054  Sterimol/B3: 3.93415
  Sterimol/B4: 5.59426  Sterimol/L: 14.482 
 
 Surface and Volume Properties
  Accessible surface: 459.641  Positive charged surface: 338.707  Negative charged surface: 115.111  Volume: 240.375
  Hydrophobic surface: 347.884  Hydrophilic surface: 111.757
 
 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.