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ASINEX-ZINC05027400

 MMsINC code: MMs00438824
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S1\C(=C/c2cc(OCC)c(OC(=O)C)cc2)\C(=O)NC1=N
InChI:   InChI=1/C14H14N2O4S/c1-3-19-11-6-9(4-5-10(11)20-8(2)17)7-12-13(18)16-14(15)21-12/h4-7H,3H2,1-2H3,(H2,15,16,18)/b12-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.02253  SlogP: 2.14927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03272  Sterimol/B1: 2.47647  Sterimol/B2: 2.57171  Sterimol/B3: 3.81604
  Sterimol/B4: 7.78505  Sterimol/L: 15.1584 
 
 Surface and Volume Properties
  Accessible surface: 542.753  Positive charged surface: 316.023  Negative charged surface: 226.73  Volume: 270
  Hydrophobic surface: 300.039  Hydrophilic surface: 242.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.