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CHEMSTAR-ZINC02953705

 MMsINC code: MMs01082574
Type: Neutral
Formula: C9H12O4S
SMILES:   S(O)(=O)(=O)c1ccc(OCC)cc1C
InChI:   InChI=1/C9H12O4S/c1-3-13-8-4-5-9(7(2)6-8)14(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.257 g/mol  logS: -1.97301  SlogP: 1.07472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327618  Sterimol/B1: 2.43761  Sterimol/B2: 3.34443  Sterimol/B3: 3.87467
  Sterimol/B4: 4.44406  Sterimol/L: 13.3286 
 
 Surface and Volume Properties
  Accessible surface: 403.802  Positive charged surface: 229.535  Negative charged surface: 174.267  Volume: 188
  Hydrophobic surface: 265.852  Hydrophilic surface: 137.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01082575
CHEMSTAR-ZINC02953705