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CHEMDIV-ZINC06784608

 MMsINC code: MMs01022959
Type: Neutral
Formula: C19H17NO5S
SMILES:   S(=O)(=O)(NC=1C(Oc2c(cccc2)C=1O)=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C19H17NO5S/c21-18-15-7-3-4-8-16(15)25-19(22)17(18)20-26(23,24)14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-11,20-21H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -6.01919  SlogP: 2.68944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109447  Sterimol/B1: 3.35719  Sterimol/B2: 3.52288  Sterimol/B3: 5.04645
  Sterimol/B4: 7.63439  Sterimol/L: 15.3795 
 
 Surface and Volume Properties
  Accessible surface: 566.967  Positive charged surface: 335.503  Negative charged surface: 231.464  Volume: 318.625
  Hydrophobic surface: 429.767  Hydrophilic surface: 137.2
 
 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.