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ASINEX-ZINC00754474

 MMsINC code: MMs00156995
Type: Neutral
Formula: C16H17NO4S2
SMILES:   s1c2c(CCCC2)c(C(O)=O)c1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H17NO4S2/c1-10-6-8-11(9-7-10)23(20,21)17-15-14(16(18)19)12-4-2-3-5-13(12)22-15/h6-9,17H,2-5H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -4.54386  SlogP: 3.43426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11691  Sterimol/B1: 2.58668  Sterimol/B2: 2.77112  Sterimol/B3: 5.69538
  Sterimol/B4: 7.62655  Sterimol/L: 14.071 
 
 Surface and Volume Properties
  Accessible surface: 556.17  Positive charged surface: 318.776  Negative charged surface: 237.394  Volume: 303.125
  Hydrophobic surface: 396.16  Hydrophilic surface: 160.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00156996
ASINEX-ZINC00754474