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NCID-ZINC01648562

 MMsINC code: MMs02288693
Type: Neutral
Formula: C20H14N2O3S
SMILES:   s1cccc1-c1nc2c(nc1Oc1ccc(cc1)C(OC)=O)cccc2
InChI:   InChI=1/C20H14N2O3S/c1-24-20(23)13-8-10-14(11-9-13)25-19-18(17-7-4-12-26-17)21-15-5-2-3-6-16(15)22-19/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.409 g/mol  logS: -5.17751  SlogP: 4.9372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049066  Sterimol/B1: 3.12728  Sterimol/B2: 4.16385  Sterimol/B3: 6.85965
  Sterimol/B4: 6.89436  Sterimol/L: 16.2297 
 
 Surface and Volume Properties
  Accessible surface: 620.551  Positive charged surface: 357.92  Negative charged surface: 262.632  Volume: 329.625
  Hydrophobic surface: 542.666  Hydrophilic surface: 77.885
 
 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.