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MAYBRIDGE-ZINC00123738

 MMsINC code: MMs02135761
Type: Neutral
Formula: C12H16N4OS
SMILES:   s1cc(nc1C)-c1nc(cc(n1)N(C)C)COC
InChI:   InChI=1/C12H16N4OS/c1-8-13-10(7-18-8)12-14-9(6-17-4)5-11(15-12)16(2)3/h5,7H,6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.353 g/mol  logS: -2.31191  SlogP: 2.38732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206242  Sterimol/B1: 2.50472  Sterimol/B2: 2.61861  Sterimol/B3: 4.52595
  Sterimol/B4: 6.16785  Sterimol/L: 15.3697 
 
 Surface and Volume Properties
  Accessible surface: 521.26  Positive charged surface: 401.69  Negative charged surface: 119.57  Volume: 254.625
  Hydrophobic surface: 476.813  Hydrophilic surface: 44.447
 
 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.