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ENAMINE-ZINC06651813

 MMsINC code: MMs01692448
Type: Neutral
Formula: C14H16N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccccc1C(OCC#N)=O
InChI:   InChI=1/C14H16N2O4S/c15-8-11-20-14(17)12-6-2-3-7-13(12)21(18,19)16-9-4-1-5-10-16/h2-3,6-7H,1,4-5,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -2.81169  SlogP: 1.54158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849428  Sterimol/B1: 2.53587  Sterimol/B2: 3.60557  Sterimol/B3: 3.82934
  Sterimol/B4: 7.28484  Sterimol/L: 16.1807 
 
 Surface and Volume Properties
  Accessible surface: 519.122  Positive charged surface: 326.626  Negative charged surface: 192.496  Volume: 274.375
  Hydrophobic surface: 360.324  Hydrophilic surface: 158.798
 
 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.