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ENAMINE-ZINC01794590

 MMsINC code: MMs01244418
Type: Neutral
Formula: C14H16N2O3S2
SMILES:   S1\C(=N\CC=C)\N(S(=O)(=O)c2ccc(cc2)C)C(=O)C1C
InChI:   InChI=1/C14H16N2O3S2/c1-4-9-15-14-16(13(17)11(3)20-14)21(18,19)12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3/b15-14+/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.425 g/mol  logS: -4.68019  SlogP: 2.18962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147263  Sterimol/B1: 3.30022  Sterimol/B2: 3.47149  Sterimol/B3: 5.13241
  Sterimol/B4: 6.89112  Sterimol/L: 14.2219 
 
 Surface and Volume Properties
  Accessible surface: 508.679  Positive charged surface: 258.93  Negative charged surface: 249.749  Volume: 280.5
  Hydrophobic surface: 319.023  Hydrophilic surface: 189.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.