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ENAMINE-ZINC03474317

 MMsINC code: MMs01462753
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S(=O)(=O)(N\N=C\c1ccc(O)cc1)c1cc(ccc1C)C
InChI:   InChI=1/C15H16N2O3S/c1-11-3-4-12(2)15(9-11)21(19,20)17-16-10-13-5-7-14(18)8-6-13/h3-10,17-18H,1-2H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -3.78508  SlogP: 2.32144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126267  Sterimol/B1: 2.1521  Sterimol/B2: 4.24073  Sterimol/B3: 4.62701
  Sterimol/B4: 7.75937  Sterimol/L: 13.6174 
 
 Surface and Volume Properties
  Accessible surface: 537.741  Positive charged surface: 297.614  Negative charged surface: 240.127  Volume: 278.5
  Hydrophobic surface: 389.39  Hydrophilic surface: 148.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.