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MAYBRIDGE-ZINC03153566

MMsINC code: MMs02161761

Type: Neutral
Formula: C17H15NO4S3
SMILES:   s1c(cc(NS(=O)(=O)c2ccc(cc2)C)c1C(OC)=O)-c1ccsc1
InChI:   InChI=1/C17H15NO4S3/c1-11-3-5-13(6-4-11)25(20,21)18-14-9-15(12-7-8-23-10-12)24-16(14)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)=49.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.508 g/mol  logS: -5.75797  SlogP: 4.37242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2721  Sterimol/B1: 2.2602  Sterimol/B2: 3.22327  Sterimol/B3: 7.29536
  Sterimol/B4: 9.59925  Sterimol/L: 13.9322 
 
 Surface and Volume Properties
  Accessible surface: 602.885  Positive charged surface: 285.569  Negative charged surface: 317.317  Volume: 331.375
  Hydrophobic surface: 500.206  Hydrophilic surface: 102.679
 
 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.