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ASINEX-ZINC00170307

 MMsINC code: MMs00083777
Type: Neutral
Formula: C9H9NO4S
SMILES:   S(=O)(=O)(Nc1cc2c(COC2=O)cc1)C
InChI:   InChI=1/C9H9NO4S/c1-15(12,13)10-7-3-2-6-5-14-9(11)8(6)4-7/h2-4,10H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -1.72699  SlogP: 0.9949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126214  Sterimol/B1: 2.05041  Sterimol/B2: 4.28346  Sterimol/B3: 4.33775
  Sterimol/B4: 4.45897  Sterimol/L: 11.7947 
 
 Surface and Volume Properties
  Accessible surface: 389.88  Positive charged surface: 211.959  Negative charged surface: 177.921  Volume: 183
  Hydrophobic surface: 212.589  Hydrophilic surface: 177.291
 
 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.