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CHEMBLOCK-ZINC00106888

 MMsINC code: MMs00498549
Type: Neutral
Formula: C8H9NO4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C8H9NO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.229 g/mol  logS: -1.99322  SlogP: 0.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453655  Sterimol/B1: 2.92177  Sterimol/B2: 3.12508  Sterimol/B3: 3.16177
  Sterimol/B4: 4.31037  Sterimol/L: 13.06 
 
 Surface and Volume Properties
  Accessible surface: 394.32  Positive charged surface: 228.287  Negative charged surface: 166.033  Volume: 176.875
  Hydrophobic surface: 221.801  Hydrophilic surface: 172.519
 
 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


MMs00498550
CHEMBLOCK-ZINC00106888