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CHEMBRIDGE-ZINC04873028

MMsINC code: MMs00808226

Type: Ionized
Formula: C18H12NO7S-
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N(CC(OC)=O)C1=O
InChI:   InChI=1/C18H13NO7S/c1-25-15(20)9-19-16(21)14(27-18(19)24)8-12-6-7-13(26-12)10-2-4-11(5-3-10)17(22)23/h2-8H,9H2,1H3,(H,22,23)/p-1/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.36 g/mol  logS: -5.76944  SlogP: 1.5194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0822087  Sterimol/B1: 2.34057  Sterimol/B2: 2.6946  Sterimol/B3: 5.22971
  Sterimol/B4: 9.49425  Sterimol/L: 15.0783 
 
 Surface and Volume Properties
  Accessible surface: 613.151  Positive charged surface: 303.565  Negative charged surface: 309.586  Volume: 327.625
  Hydrophobic surface: 368.357  Hydrophilic surface: 244.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00808225
CHEMBRIDGE-ZINC04873028