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ASINEX-ZINC01766402

 MMsINC code: MMs00256546
Type: Neutral
Formula: C11H17NO2S
SMILES:   s1cccc1C(OCCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.328 g/mol  logS: -2.12559  SlogP: 2.2451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465306  Sterimol/B1: 3.04317  Sterimol/B2: 3.35442  Sterimol/B3: 3.36473
  Sterimol/B4: 4.72252  Sterimol/L: 14.6643 
 
 Surface and Volume Properties
  Accessible surface: 450.075  Positive charged surface: 284.635  Negative charged surface: 165.44  Volume: 226.5
  Hydrophobic surface: 373.523  Hydrophilic surface: 76.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00256547
ASINEX-ZINC01766402