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ENAMINE-ZINC03077857

 MMsINC code: MMs01289888
Type: Neutral
Formula: C16H15NO4S
SMILES:   S(=O)(=O)(\N=C(\OC(=O)c1ccccc1)/C)c1ccc(cc1)C
InChI:   InChI=1/C16H15NO4S/c1-12-8-10-15(11-9-12)22(19,20)17-13(2)21-16(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.365 g/mol  logS: -4.68539  SlogP: 2.95912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507904  Sterimol/B1: 3.05837  Sterimol/B2: 3.6171  Sterimol/B3: 3.6184
  Sterimol/B4: 7.75519  Sterimol/L: 16.546 
 
 Surface and Volume Properties
  Accessible surface: 562.908  Positive charged surface: 295.47  Negative charged surface: 267.438  Volume: 286
  Hydrophobic surface: 472.132  Hydrophilic surface: 90.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.