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ENAMINE-ZINC04836084

 MMsINC code: MMs01555804
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)N1CC(CCC1)C)=O
InChI:   InChI=1/C20H24N2O6S/c1-15-4-2-10-22(13-15)19(23)14-28-20(24)16-6-8-18(9-7-16)29(25,26)21-12-17-5-3-11-27-17/h3,5-9,11,15,21H,2,4,10,12-14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -4.14656  SlogP: 2.4398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442011  Sterimol/B1: 2.50706  Sterimol/B2: 3.54675  Sterimol/B3: 5.30356
  Sterimol/B4: 6.943  Sterimol/L: 21.4999 
 
 Surface and Volume Properties
  Accessible surface: 713.708  Positive charged surface: 417.559  Negative charged surface: 296.149  Volume: 380
  Hydrophobic surface: 520.162  Hydrophilic surface: 193.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.