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ENAMINE-ZINC05443751

 MMsINC code: MMs01613396
Type: Neutral
Formula: C16H18N2O4S2
SMILES:   s1cccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)c(cc1)C
InChI:   InChI=1/C16H18N2O4S2/c1-12-4-5-13(17-16(19)14-3-2-10-23-14)11-15(12)24(20,21)18-6-8-22-9-7-18/h2-5,10-11H,6-9H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.462 g/mol  logS: -3.52705  SlogP: 2.32972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402545  Sterimol/B1: 2.90638  Sterimol/B2: 3.15467  Sterimol/B3: 4.04354
  Sterimol/B4: 7.57695  Sterimol/L: 17.4447 
 
 Surface and Volume Properties
  Accessible surface: 569.357  Positive charged surface: 321.327  Negative charged surface: 248.03  Volume: 312.625
  Hydrophobic surface: 467.694  Hydrophilic surface: 101.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.