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NCID-ZINC04582553

 MMsINC code: MMs02391883
Type: Neutral
Formula: C18H16N2O3S
SMILES:   S(=O)(=O)(N\N=C/c1c2c(ccc1O)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C18H16N2O3S/c1-13-6-9-15(10-7-13)24(22,23)20-19-12-17-16-5-3-2-4-14(16)8-11-18(17)21/h2-12,20-21H,1H3/b19-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -5.50249  SlogP: 3.16622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064287  Sterimol/B1: 2.32924  Sterimol/B2: 4.56248  Sterimol/B3: 4.64544
  Sterimol/B4: 5.94601  Sterimol/L: 17.4728 
 
 Surface and Volume Properties
  Accessible surface: 570.934  Positive charged surface: 303.668  Negative charged surface: 258.778  Volume: 310
  Hydrophobic surface: 447.443  Hydrophilic surface: 123.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.