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ASINEX-ZINC00054890

 MMsINC code: MMs00066152
Type: Neutral
Formula: C11H13NO2S
SMILES:   s1cccc1C(=O)\C=C\N1CCOCC1
InChI:   InChI=1/C11H13NO2S/c13-10(11-2-1-9-15-11)3-4-12-5-7-14-8-6-12/h1-4,9H,5-8H2/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.296 g/mol  logS: -1.9584  SlogP: 1.7767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318204  Sterimol/B1: 2.84227  Sterimol/B2: 3.15712  Sterimol/B3: 4.0551
  Sterimol/B4: 4.16001  Sterimol/L: 14.386 
 
 Surface and Volume Properties
  Accessible surface: 437.024  Positive charged surface: 267.014  Negative charged surface: 170.01  Volume: 210.25
  Hydrophobic surface: 369.916  Hydrophilic surface: 67.108
 
 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: no related molecules available.