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ENAMINE-ZINC04585721

 MMsINC code: MMs01549704
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   s1c2cc(NC(=O)c3ccccc3S(=O)(=O)CC)ccc2nc1C
InChI:   InChI=1/C17H16N2O3S2/c1-3-24(21,22)16-7-5-4-6-13(16)17(20)19-12-8-9-14-15(10-12)23-11(2)18-14/h4-10H,3H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -4.50017  SlogP: 3.65062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614067  Sterimol/B1: 2.18997  Sterimol/B2: 2.48625  Sterimol/B3: 4.57373
  Sterimol/B4: 8.54831  Sterimol/L: 16.8645 
 
 Surface and Volume Properties
  Accessible surface: 580.667  Positive charged surface: 303.409  Negative charged surface: 277.258  Volume: 312.125
  Hydrophobic surface: 474.215  Hydrophilic surface: 106.452
 
 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.