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ASINEX-ZINC01766402

 MMsINC code: MMs00256547
Type: Ionized
Formula: C11H18NO2S+
SMILES:   s1cccc1C(OCC[NH+](C(C)C)C)=O
InChI:   InChI=1/C11H17NO2S/c1-9(2)12(3)6-7-14-11(13)10-5-4-8-15-10/h4-5,8-9H,6-7H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -2.1012  SlogP: 0.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160324  Sterimol/B1: 2.24102  Sterimol/B2: 3.42483  Sterimol/B3: 5.19195
  Sterimol/B4: 5.2812  Sterimol/L: 12.8666 
 
 Surface and Volume Properties
  Accessible surface: 456.633  Positive charged surface: 296.926  Negative charged surface: 159.708  Volume: 231.5
  Hydrophobic surface: 362.575  Hydrophilic surface: 94.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00256546
ASINEX-ZINC01766402