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ENAMINE-ZINC03526623

 MMsINC code: MMs01491880
Type: Neutral
Formula: C16H14N2O3S
SMILES:   S(=O)(=O)(NNC(=C)c1oc2c(c1)cccc2)c1ccccc1
InChI:   InChI=1/C16H14N2O3S/c1-12(16-11-13-7-5-6-10-15(13)21-16)17-18-22(19,20)14-8-3-2-4-9-14/h2-11,17-18H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -5.13072  SlogP: 2.8866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03467  Sterimol/B1: 2.097  Sterimol/B2: 2.96765  Sterimol/B3: 3.84604
  Sterimol/B4: 8.15179  Sterimol/L: 15.701 
 
 Surface and Volume Properties
  Accessible surface: 548.263  Positive charged surface: 269.139  Negative charged surface: 273.77  Volume: 283.75
  Hydrophobic surface: 422.566  Hydrophilic surface: 125.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.