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CHEMDIV-ZINC00176829

 MMsINC code: MMs00835785
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C18H21NO4S/c1-5-23-18(20)15-6-8-16(9-7-15)19-24(21,22)17-13(3)10-12(2)11-14(17)4/h6-11,19H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -4.55052  SlogP: 3.58936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12889  Sterimol/B1: 3.46292  Sterimol/B2: 3.8292  Sterimol/B3: 4.97649
  Sterimol/B4: 8.05897  Sterimol/L: 14.6445 
 
 Surface and Volume Properties
  Accessible surface: 587.197  Positive charged surface: 349.112  Negative charged surface: 238.085  Volume: 324.125
  Hydrophobic surface: 460.613  Hydrophilic surface: 126.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.