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PUBCHEM-ZINC02154146

 MMsINC code: MMs02877282
Type: Neutral
Formula: C11H10O3S
SMILES:   s1cccc1C=1C(=O)C(=O)C=1OC(C)C
InChI:   InChI=1/C11H10O3S/c1-6(2)14-11-8(9(12)10(11)13)7-4-3-5-15-7/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.264 g/mol  logS: -3.23289  SlogP: 2.036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20765  Sterimol/B1: 2.99745  Sterimol/B2: 3.16289  Sterimol/B3: 4.1273
  Sterimol/B4: 7.09444  Sterimol/L: 10.458 
 
 Surface and Volume Properties
  Accessible surface: 411.645  Positive charged surface: 204.797  Negative charged surface: 206.847  Volume: 202.5
  Hydrophobic surface: 254.407  Hydrophilic surface: 157.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.