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ASINEX-ZINC02494065

 MMsINC code: MMs00273325
Type: Neutral
Formula: C9H13NO2S
SMILES:   s1cccc1C(=O)NCCCOC
InChI:   InChI=1/C9H13NO2S/c1-12-6-3-5-10-9(11)8-4-2-7-13-8/h2,4,7H,3,5-6H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.68209  SlogP: 1.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164913  Sterimol/B1: 2.37477  Sterimol/B2: 2.37607  Sterimol/B3: 3.4243
  Sterimol/B4: 4.06958  Sterimol/L: 15.527 
 
 Surface and Volume Properties
  Accessible surface: 426.994  Positive charged surface: 279.772  Negative charged surface: 147.222  Volume: 191.5
  Hydrophobic surface: 370.371  Hydrophilic surface: 56.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.