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PUBCHEM-ZINC06205413

 MMsINC code: MMs03613115
Type: Neutral
Formula: C20H17N5OS
SMILES:   s1cccc1CNc1nc(nn1C(=O)c1ncccc1)-c1ccc(cc1)C
InChI:   InChI=1/C20H17N5OS/c1-14-7-9-15(10-8-14)18-23-20(22-13-16-5-4-12-27-16)25(24-18)19(26)17-6-2-3-11-21-17/h2-12H,13H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -6.05973  SlogP: 4.27702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209222  Sterimol/B1: 2.83188  Sterimol/B2: 3.33172  Sterimol/B3: 3.87856
  Sterimol/B4: 10.8419  Sterimol/L: 17.7553 
 
 Surface and Volume Properties
  Accessible surface: 655.619  Positive charged surface: 365.288  Negative charged surface: 290.331  Volume: 351
  Hydrophobic surface: 570.624  Hydrophilic surface: 84.995
 
 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.