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ASINEX-ZINC00304574

 MMsINC code: MMs00114736
Type: Neutral
Formula: C9H13NO4S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1OC)C
InChI:   InChI=1/C9H13NO4S/c1-13-7-4-5-9(14-2)8(6-7)10-15(3,11)12/h4-6,10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.272 g/mol  logS: -1.32362  SlogP: 1.0753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125465  Sterimol/B1: 3.02429  Sterimol/B2: 3.05738  Sterimol/B3: 3.14092
  Sterimol/B4: 7.22132  Sterimol/L: 11.8027 
 
 Surface and Volume Properties
  Accessible surface: 424.618  Positive charged surface: 286.086  Negative charged surface: 138.532  Volume: 201.125
  Hydrophobic surface: 320.017  Hydrophilic surface: 104.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.