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ENAMINE-ZINC03576280

 MMsINC code: MMs01515940
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S(=O)(=O)(NNC(=C)c1ccc(O)cc1)c1cc(ccc1C)C
InChI:   InChI=1/C16H18N2O3S/c1-11-4-5-12(2)16(10-11)22(20,21)18-17-13(3)14-6-8-15(19)9-7-14/h4-10,17-19H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -3.80491  SlogP: 2.46284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125855  Sterimol/B1: 2.31832  Sterimol/B2: 2.8902  Sterimol/B3: 5.20471
  Sterimol/B4: 7.84166  Sterimol/L: 13.6698 
 
 Surface and Volume Properties
  Accessible surface: 550.277  Positive charged surface: 286.057  Negative charged surface: 264.22  Volume: 296
  Hydrophobic surface: 394.227  Hydrophilic surface: 156.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.