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ASINEX-ZINC00454618

 MMsINC code: MMs00135447
Type: Neutral
Formula: C17H12N2O2S
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C17H12N2O2S/c20-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16(21)19-17-18-10-11-22-17/h1-11H,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.361 g/mol  logS: -4.89905  SlogP: 3.6264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013085  Sterimol/B1: 2.44137  Sterimol/B2: 2.75486  Sterimol/B3: 2.78023
  Sterimol/B4: 6.79921  Sterimol/L: 17.9617 
 
 Surface and Volume Properties
  Accessible surface: 527.479  Positive charged surface: 273.973  Negative charged surface: 253.505  Volume: 280.75
  Hydrophobic surface: 423.898  Hydrophilic surface: 103.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.