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ASINEX-ZINC04995727

 MMsINC code: MMs00426606
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(N(CC(O)=O)c1ccc(cc1C)C)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO4S/c1-12-4-7-15(8-5-12)23(21,22)18(11-17(19)20)16-9-6-13(2)10-14(16)3/h4-10H,11H2,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.22645  SlogP: 2.89176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119545  Sterimol/B1: 3.48388  Sterimol/B2: 4.11461  Sterimol/B3: 4.66373
  Sterimol/B4: 7.62379  Sterimol/L: 14.1297 
 
 Surface and Volume Properties
  Accessible surface: 540.267  Positive charged surface: 311.883  Negative charged surface: 228.384  Volume: 307.25
  Hydrophobic surface: 401.915  Hydrophilic surface: 138.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00426607
ASINEX-ZINC04995727