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ENAMINE-ZINC06537226

 MMsINC code: MMs01668139
Type: Neutral
Formula: C14H16N2O5S
SMILES:   S(=O)(=O)(NC1CC1)c1cc(ccc1OC)C(OC(C#N)C)=O
InChI:   InChI=1/C14H16N2O5S/c1-9(8-15)21-14(17)10-3-6-12(20-2)13(7-10)22(18,19)16-11-4-5-11/h3,6-7,9,11,16H,4-5H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.357 g/mol  logS: -2.91193  SlogP: 1.20478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108158  Sterimol/B1: 2.95236  Sterimol/B2: 3.74679  Sterimol/B3: 5.35157
  Sterimol/B4: 7.1204  Sterimol/L: 15.611 
 
 Surface and Volume Properties
  Accessible surface: 566.534  Positive charged surface: 338.216  Negative charged surface: 228.318  Volume: 286.125
  Hydrophobic surface: 318.442  Hydrophilic surface: 248.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.