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MAYBRIDGE-ZINC04297043

 MMsINC code: MMs02163042
Type: Neutral
Formula: C17H15NO4S3
SMILES:   s1c(cc(NS(=O)(=O)c2ccc(cc2)C)c1C(OC)=O)-c1sccc1
InChI:   InChI=1/C17H15NO4S3/c1-11-5-7-12(8-6-11)25(20,21)18-13-10-15(14-4-3-9-23-14)24-16(13)17(19)22-2/h3-10,18H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.508 g/mol  logS: -5.72677  SlogP: 4.37242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245103  Sterimol/B1: 2.24622  Sterimol/B2: 2.40985  Sterimol/B3: 7.26457
  Sterimol/B4: 10.2539  Sterimol/L: 14.1676 
 
 Surface and Volume Properties
  Accessible surface: 603.797  Positive charged surface: 303.996  Negative charged surface: 299.801  Volume: 332.875
  Hydrophobic surface: 500.369  Hydrophilic surface: 103.428
 
 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.