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NCID-ZINC04430723

 MMsINC code: MMs02388404
Type: Tautomer
Formula: C11H12O4S
SMILES:   S(=O)(=O)(C/C(/O)=C\C(=O)C)c1ccccc1
InChI:   InChI=1/C11H12O4S/c1-9(12)7-10(13)8-16(14,15)11-5-3-2-4-6-11/h2-7,13H,8H2,1H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.279 g/mol  logS: -2.04418  SlogP: 1.4912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0510596  Sterimol/B1: 2.59688  Sterimol/B2: 2.68563  Sterimol/B3: 3.8138
  Sterimol/B4: 6.29418  Sterimol/L: 13.2219 
 
 Surface and Volume Properties
  Accessible surface: 427.258  Positive charged surface: 223.096  Negative charged surface: 204.162  Volume: 211.75
  Hydrophobic surface: 322.544  Hydrophilic surface: 104.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02388400
NCID-ZINC04430723