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MAYBRIDGE-ZINC01027844

 MMsINC code: MMs02148898
Type: Neutral
Formula: C16H13NO4S3
SMILES:   s1c(cc(NS(=O)(=O)c2ccccc2)c1C(OC)=O)-c1sccc1
InChI:   InChI=1/C16H13NO4S3/c1-21-16(18)15-12(10-14(23-15)13-8-5-9-22-13)17-24(19,20)11-6-3-2-4-7-11/h2-10,17H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.481 g/mol  logS: -5.25285  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194149  Sterimol/B1: 2.29993  Sterimol/B2: 3.42274  Sterimol/B3: 5.61364
  Sterimol/B4: 9.77918  Sterimol/L: 13.8651 
 
 Surface and Volume Properties
  Accessible surface: 577.69  Positive charged surface: 281.118  Negative charged surface: 296.572  Volume: 314.25
  Hydrophobic surface: 473.531  Hydrophilic surface: 104.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.