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ASINEX-ZINC01513043

 MMsINC code: MMs00255183
Type: Neutral
Formula: C15H9NO5S
SMILES:   S1\C(=C\c2ccc(OC(=O)c3occc3)cc2)\C(=O)NC1=O
InChI:   InChI=1/C15H9NO5S/c17-13-12(22-15(19)16-13)8-9-3-5-10(6-4-9)21-14(18)11-2-1-7-20-11/h1-8H,(H,16,17,19)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.305 g/mol  logS: -4.95629  SlogP: 2.8227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453686  Sterimol/B1: 3.01171  Sterimol/B2: 3.15436  Sterimol/B3: 3.83196
  Sterimol/B4: 5.26313  Sterimol/L: 17.5074 
 
 Surface and Volume Properties
  Accessible surface: 519.544  Positive charged surface: 237.212  Negative charged surface: 282.333  Volume: 262.625
  Hydrophobic surface: 309.466  Hydrophilic surface: 210.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.