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CHEMBRIDGE-ZINC04948625

 MMsINC code: MMs00812851
Type: Neutral
Formula: C19H18N4OS
SMILES:   Sc1nnc(n1\N=C\C(=C/c1ccccc1)\C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18N4OS/c1-14(12-15-6-4-3-5-7-15)13-20-23-18(21-22-19(23)25)16-8-10-17(24-2)11-9-16/h3-13H,1-2H3,(H,22,25)/b14-12+,20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -6.76306  SlogP: 4.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675189  Sterimol/B1: 2.05095  Sterimol/B2: 5.11647  Sterimol/B3: 6.80054
  Sterimol/B4: 7.37123  Sterimol/L: 15.9822 
 
 Surface and Volume Properties
  Accessible surface: 620.573  Positive charged surface: 343.818  Negative charged surface: 276.756  Volume: 337.25
  Hydrophobic surface: 494.843  Hydrophilic surface: 125.73
 
 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.