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CHEMBRIDGE-ZINC00451902

 MMsINC code: MMs00619015
Type: Neutral
Formula: C16H14N4OS
SMILES:   Sc1nnc(n1\N=C\c1cc(ccc1O)C)-c1ccccc1
InChI:   InChI=1/C16H14N4OS/c1-11-7-8-14(21)13(9-11)10-17-20-15(18-19-16(20)22)12-5-3-2-4-6-12/h2-10,21H,1H3,(H,19,22)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -6.30188  SlogP: 3.13002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128212  Sterimol/B1: 2.35953  Sterimol/B2: 4.63028  Sterimol/B3: 5.84541
  Sterimol/B4: 7.65928  Sterimol/L: 14.397 
 
 Surface and Volume Properties
  Accessible surface: 547.572  Positive charged surface: 280.06  Negative charged surface: 267.511  Volume: 289.25
  Hydrophobic surface: 404.584  Hydrophilic surface: 142.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.