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CHEMBLOCK-ZINC00091352

 MMsINC code: MMs00496282
Type: Neutral
Formula: C15H15NO2S
SMILES:   s1cc2c(CCCC2)c1C(=O)Nc1ccccc1O
InChI:   InChI=1/C15H15NO2S/c17-13-8-4-3-7-12(13)16-15(18)14-11-6-2-1-5-10(11)9-19-14/h3-4,7-9,17H,1-2,5-6H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.356 g/mol  logS: -4.04893  SlogP: 3.58474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033532  Sterimol/B1: 2.46145  Sterimol/B2: 2.52989  Sterimol/B3: 3.60405
  Sterimol/B4: 6.36771  Sterimol/L: 14.8506 
 
 Surface and Volume Properties
  Accessible surface: 486.574  Positive charged surface: 301.357  Negative charged surface: 185.217  Volume: 254.25
  Hydrophobic surface: 415.494  Hydrophilic surface: 71.08
 
 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.