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ENAMINE-ZINC07004049

 MMsINC code: MMs01718758
Type: Neutral
Formula: C19H27NO5S
SMILES:   S(=O)(=O)(CCC(OCC(=O)NC1CCCC(C)C1C)=O)c1ccccc1
InChI:   InChI=1/C19H27NO5S/c1-14-7-6-10-17(15(14)2)20-18(21)13-25-19(22)11-12-26(23,24)16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,20,21)/t14-,15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.493 g/mol  logS: -4.17636  SlogP: 2.3345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327856  Sterimol/B1: 2.94671  Sterimol/B2: 3.7046  Sterimol/B3: 4.67234
  Sterimol/B4: 5.11305  Sterimol/L: 21.3217 
 
 Surface and Volume Properties
  Accessible surface: 671.994  Positive charged surface: 412.112  Negative charged surface: 259.882  Volume: 360.75
  Hydrophobic surface: 498.664  Hydrophilic surface: 173.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.