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NCID-ZINC01667140

MMsINC code: MMs02303312

Type: Neutral
Formula: C19H23NO5S
SMILES:   S(=O)(=O)(N(CCO)c1ccc(cc1)CCC(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H23NO5S/c1-15-3-10-18(11-4-15)26(23,24)20(13-14-21)17-8-5-16(6-9-17)7-12-19(22)25-2/h3-6,8-11,21H,7,12-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.461 g/mol  logS: -3.7188  SlogP: 2.28819  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0616474  Sterimol/B1: 2.15418  Sterimol/B2: 3.11554  Sterimol/B3: 4.76498
  Sterimol/B4: 10.728  Sterimol/L: 17.241 
 
 Surface and Volume Properties
  Accessible surface: 643.609  Positive charged surface: 435.193  Negative charged surface: 208.416  Volume: 354.125
  Hydrophobic surface: 516.135  Hydrophilic surface: 127.474
 
 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.