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ASINEX-ZINC00628999

MMsINC code: MMs00143093

Type: Ionized
Formula: C18H14NO5S-
SMILES:   S(C1CC(=O)N(C1=O)c1ccccc1OC)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H15NO5S/c1-24-13-8-4-3-7-12(13)19-16(20)10-15(17(19)21)25-14-9-5-2-6-11(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -4.99502  SlogP: 1.4829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221389  Sterimol/B1: 2.45488  Sterimol/B2: 2.54648  Sterimol/B3: 3.76104
  Sterimol/B4: 7.31052  Sterimol/L: 15.5764 
 
 Surface and Volume Properties
  Accessible surface: 560.462  Positive charged surface: 300.683  Negative charged surface: 259.779  Volume: 315.875
  Hydrophobic surface: 409.379  Hydrophilic surface: 151.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs00143092
ASINEX-ZINC00628999