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KEYORGANICS-ZINC01397526

 MMsINC code: MMs02104120
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(C=1C(=O)N(CC(C)=C)C(=CC=1C)C)c1ccccc1OC
InChI:   InChI=1/C18H21NO4S/c1-12(2)11-19-14(4)10-13(3)17(18(19)20)24(21,22)16-9-7-6-8-15(16)23-5/h6-10H,1,11H2,2-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -3.4716  SlogP: 3.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157999  Sterimol/B1: 2.49383  Sterimol/B2: 2.8187  Sterimol/B3: 5.43828
  Sterimol/B4: 8.05154  Sterimol/L: 13.9061 
 
 Surface and Volume Properties
  Accessible surface: 553.191  Positive charged surface: 333.429  Negative charged surface: 219.762  Volume: 325.5
  Hydrophobic surface: 451.147  Hydrophilic surface: 102.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.