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ENAMINE-ZINC03430542

 MMsINC code: MMs01437259
Type: Neutral
Formula: C19H24N2O6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C19H24N2O6S/c1-3-5-14(2)21-18(22)13-27-19(23)15-7-9-17(10-8-15)28(24,25)20-12-16-6-4-11-26-16/h4,6-11,14,20H,3,5,12-13H2,1-2H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.475 g/mol  logS: -4.66804  SlogP: 2.4861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514693  Sterimol/B1: 2.98355  Sterimol/B2: 3.04311  Sterimol/B3: 5.37779
  Sterimol/B4: 7.45866  Sterimol/L: 20.8134 
 
 Surface and Volume Properties
  Accessible surface: 715.453  Positive charged surface: 410.789  Negative charged surface: 304.665  Volume: 371.875
  Hydrophobic surface: 492.533  Hydrophilic surface: 222.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.