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ASINEX-ZINC00546701

 MMsINC code: MMs00138952
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1c(NC(=O)c2ccccc2)c(cc1C)C(OCC)=O
InChI:   InChI=1/C15H15NO3S/c1-3-19-15(18)12-9-10(2)20-14(12)16-13(17)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -4.34221  SlogP: 3.48552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00988184  Sterimol/B1: 2.38099  Sterimol/B2: 2.51444  Sterimol/B3: 2.56399
  Sterimol/B4: 9.39574  Sterimol/L: 14.9541 
 
 Surface and Volume Properties
  Accessible surface: 540.809  Positive charged surface: 312.511  Negative charged surface: 228.298  Volume: 271.625
  Hydrophobic surface: 455.665  Hydrophilic surface: 85.144
 
 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.