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ENAMINE-ZINC03308714

 MMsINC code: MMs01362638
Type: Neutral
Formula: C19H24N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(OCc2c(noc2C)C)=O)c(cc1)C
InChI:   InChI=1/C19H24N2O5S/c1-13-7-8-16(27(23,24)21-9-5-4-6-10-21)11-17(13)19(22)25-12-18-14(2)20-26-15(18)3/h7-8,11H,4-6,9-10,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.476 g/mol  logS: -3.94927  SlogP: 3.39786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136576  Sterimol/B1: 2.22416  Sterimol/B2: 3.46013  Sterimol/B3: 5.50926
  Sterimol/B4: 9.82092  Sterimol/L: 15.1416 
 
 Surface and Volume Properties
  Accessible surface: 657.976  Positive charged surface: 403.359  Negative charged surface: 254.617  Volume: 360.625
  Hydrophobic surface: 551.044  Hydrophilic surface: 106.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.