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ENAMINE-ZINC03557849

 MMsINC code: MMs01507494
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   s1cccc1CNC(=O)\C=C\c1cc(S(=O)(=O)N2CCCCC2)c(OC)cc1
InChI:   InChI=1/C20H24N2O4S2/c1-26-18-9-7-16(8-10-20(23)21-15-17-6-5-13-27-17)14-19(18)28(24,25)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,21,23)/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -4.32949  SlogP: 3.5273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404901  Sterimol/B1: 2.06522  Sterimol/B2: 3.88761  Sterimol/B3: 4.27676
  Sterimol/B4: 8.21107  Sterimol/L: 21.1789 
 
 Surface and Volume Properties
  Accessible surface: 695.472  Positive charged surface: 413.828  Negative charged surface: 281.643  Volume: 383
  Hydrophobic surface: 587.081  Hydrophilic surface: 108.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.