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CHEMSTAR-ZINC01232419

 MMsINC code: MMs01078017
Type: Neutral
Formula: C18H16N2O4S
SMILES:   S(=O)(=O)(N\N=C(/C)\C1=Cc2c(OC1=O)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C18H16N2O4S/c1-12-7-9-15(10-8-12)25(22,23)20-19-13(2)16-11-14-5-3-4-6-17(14)24-18(16)21/h3-11,20H,1-2H3/b19-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -5.71487  SlogP: 2.65182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784384  Sterimol/B1: 2.30557  Sterimol/B2: 2.56053  Sterimol/B3: 5.5221
  Sterimol/B4: 8.21354  Sterimol/L: 16.0985 
 
 Surface and Volume Properties
  Accessible surface: 587.012  Positive charged surface: 308.173  Negative charged surface: 278.838  Volume: 314.875
  Hydrophobic surface: 456.789  Hydrophilic surface: 130.223
 
 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.