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CHEMDIV-ZINC02503448

 MMsINC code: MMs00883056
Type: Neutral
Formula: C20H17N5OS
SMILES:   S(CC(=O)c1cc2[nH]ccc2cc1)c1nnc(n1CC=C)-c1cccnc1
InChI:   InChI=1/C20H17N5OS/c1-2-10-25-19(16-4-3-8-21-12-16)23-24-20(25)27-13-18(26)15-6-5-14-7-9-22-17(14)11-15/h2-9,11-12,22H,1,10,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -5.81343  SlogP: 4.2488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112725  Sterimol/B1: 2.097  Sterimol/B2: 2.39172  Sterimol/B3: 3.53188
  Sterimol/B4: 8.34745  Sterimol/L: 21.0502 
 
 Surface and Volume Properties
  Accessible surface: 633.976  Positive charged surface: 366.791  Negative charged surface: 262.437  Volume: 350.875
  Hydrophobic surface: 418.672  Hydrophilic surface: 215.304
 
 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.