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ASINEX-ZINC00295987

MMsINC code: MMs00112122

Type: Neutral
Formula: C11H11NO2S
SMILES:   S(CCC(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C11H11NO2S/c13-11(14)5-6-15-10-7-12-9-4-2-1-3-8(9)10/h1-4,7,12H,5-6H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -2.57394  SlogP: 2.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00934796  Sterimol/B1: 2.37427  Sterimol/B2: 2.37631  Sterimol/B3: 2.43868
  Sterimol/B4: 5.67586  Sterimol/L: 15.3176 
 
 Surface and Volume Properties
  Accessible surface: 432.016  Positive charged surface: 235.332  Negative charged surface: 190.84  Volume: 206
  Hydrophobic surface: 255.428  Hydrophilic surface: 176.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00112123
ASINEX-ZINC00295987