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PUBCHEM-ZINC06758159

 MMsINC code: MMs03853606
Type: Neutral
Formula: C16H18N2O4S
SMILES:   S(CC(OCC)=O)C1=N\C(=C/c2cc(OC)ccc2)\C(=O)N1C
InChI:   InChI=1/C16H18N2O4S/c1-4-22-14(19)10-23-16-17-13(15(20)18(16)2)9-11-6-5-7-12(8-11)21-3/h5-9H,4,10H2,1-3H3/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -4.46091  SlogP: 2.1604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277821  Sterimol/B1: 2.77876  Sterimol/B2: 3.10428  Sterimol/B3: 3.8557
  Sterimol/B4: 6.7939  Sterimol/L: 19.582 
 
 Surface and Volume Properties
  Accessible surface: 617.362  Positive charged surface: 435.178  Negative charged surface: 182.185  Volume: 310.375
  Hydrophobic surface: 473.617  Hydrophilic surface: 143.745
 
 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.