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ASINEX-ZINC00182312

 MMsINC code: MMs00086615
Type: Neutral
Formula: C14H13NO4S
SMILES:   S1CCC(NC(=O)\C=C\c2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C14H13NO4S/c16-13(15-10-5-6-20-14(10)17)4-2-9-1-3-11-12(7-9)19-8-18-11/h1-4,7,10H,5-6,8H2,(H,15,16)/b4-2+/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -3.72173  SlogP: 1.5768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230394  Sterimol/B1: 3.06563  Sterimol/B2: 3.173  Sterimol/B3: 3.68671
  Sterimol/B4: 4.73151  Sterimol/L: 17.6602 
 
 Surface and Volume Properties
  Accessible surface: 511.876  Positive charged surface: 293.725  Negative charged surface: 218.151  Volume: 256
  Hydrophobic surface: 323.877  Hydrophilic surface: 187.999
 
 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.