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ASINEX-ZINC00154611

 MMsINC code: MMs00083083
Type: Neutral
Formula: C15H14N4O2S
SMILES:   S(CC(OCC)=O)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C15H14N4O2S/c1-2-21-13(20)9-22-15-12-8-18-19(14(12)16-10-17-15)11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -5.12087  SlogP: 2.4707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0109398  Sterimol/B1: 2.48244  Sterimol/B2: 2.78078  Sterimol/B3: 3.79438
  Sterimol/B4: 5.01653  Sterimol/L: 20.0337 
 
 Surface and Volume Properties
  Accessible surface: 561.472  Positive charged surface: 366.41  Negative charged surface: 190.049  Volume: 286.875
  Hydrophobic surface: 403.386  Hydrophilic surface: 158.086
 
 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.