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ASINEX-ZINC00477034

 MMsINC code: MMs00136725
Type: Neutral
Formula: C14H12N2O2S
SMILES:   s1c2N=CN(C(=O)c2cc1C)c1cc(OC)ccc1
InChI:   InChI=1/C14H12N2O2S/c1-9-6-12-13(19-9)15-8-16(14(12)17)10-4-3-5-11(7-10)18-2/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.328 g/mol  logS: -4.13438  SlogP: 3.38532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458488  Sterimol/B1: 2.84636  Sterimol/B2: 3.05465  Sterimol/B3: 3.51328
  Sterimol/B4: 4.96136  Sterimol/L: 15.6677 
 
 Surface and Volume Properties
  Accessible surface: 488.253  Positive charged surface: 286.398  Negative charged surface: 201.855  Volume: 246.875
  Hydrophobic surface: 411.011  Hydrophilic surface: 77.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.