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ASINEX-ZINC02829263

MMsINC code: MMs00278739

Type: Neutral
Formula: C11H15NO2S
SMILES:   S(CC(=O)Nc1ccccc1C)CCO
InChI:   InChI=1/C11H15NO2S/c1-9-4-2-3-5-10(9)12-11(14)8-15-7-6-13/h2-5,13H,6-8H2,1H3,(H,12,14)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.312 g/mol  logS: -2.53678  SlogP: 1.65902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177659  Sterimol/B1: 1.969  Sterimol/B2: 2.66217  Sterimol/B3: 2.92057
  Sterimol/B4: 6.82492  Sterimol/L: 15.9638 
 
 Surface and Volume Properties
  Accessible surface: 464.787  Positive charged surface: 306.944  Negative charged surface: 157.843  Volume: 218.5
  Hydrophobic surface: 347.555  Hydrophilic surface: 117.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.