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ENAMINE-ZINC04200336

 MMsINC code: MMs01533075
Type: Neutral
Formula: C16H15NO3S2
SMILES:   s1c2c(nc1C(OS(=O)(=O)c1ccc(cc1)C)C)cccc2
InChI:   InChI=1/C16H15NO3S2/c1-11-7-9-13(10-8-11)22(18,19)20-12(2)16-17-14-5-3-4-6-15(14)21-16/h3-10,12H,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -4.86609  SlogP: 4.16672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139267  Sterimol/B1: 2.12422  Sterimol/B2: 3.32055  Sterimol/B3: 4.23884
  Sterimol/B4: 8.55791  Sterimol/L: 14.1494 
 
 Surface and Volume Properties
  Accessible surface: 554.166  Positive charged surface: 271.796  Negative charged surface: 282.37  Volume: 291.375
  Hydrophobic surface: 453.407  Hydrophilic surface: 100.759
 
 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.