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ENAMINE-ZINC04601742

 MMsINC code: MMs01550409
Type: Neutral
Formula: C17H13N5OS
SMILES:   S(CC(=O)c1[nH]ccc1)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C17H13N5OS/c23-15(14-7-4-8-18-14)10-24-17-13-9-21-22(16(13)19-11-20-17)12-5-2-1-3-6-12/h1-9,11,18H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.391 g/mol  logS: -5.08088  SlogP: 3.1186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00834974  Sterimol/B1: 2.60298  Sterimol/B2: 2.74319  Sterimol/B3: 3.48464
  Sterimol/B4: 5.3508  Sterimol/L: 19.8958 
 
 Surface and Volume Properties
  Accessible surface: 578.975  Positive charged surface: 326.89  Negative charged surface: 246.062  Volume: 304.375
  Hydrophobic surface: 402.552  Hydrophilic surface: 176.423
 
 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.