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CHEMBLOCK-ZINC00050242

 MMsINC code: MMs00488680
Type: Neutral
Formula: C20H15N3OS
SMILES:   S(C)c1nc(nc2nc(cc(O)c12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H15N3OS/c1-25-20-17-16(24)12-15(13-8-4-2-5-9-13)21-19(17)22-18(23-20)14-10-6-3-7-11-14/h2-12H,1H3,(H,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.426 g/mol  logS: -8.16489  SlogP: 4.7863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00340354  Sterimol/B1: 2.36587  Sterimol/B2: 2.3839  Sterimol/B3: 2.51891
  Sterimol/B4: 9.60393  Sterimol/L: 16.9468 
 
 Surface and Volume Properties
  Accessible surface: 588.431  Positive charged surface: 307.004  Negative charged surface: 265.234  Volume: 326
  Hydrophobic surface: 472.804  Hydrophilic surface: 115.627
 
 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.