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IFLAB-ZINC01454321

 MMsINC code: MMs01984513
Type: Neutral
Formula: C18H16N2O2S3
SMILES:   s1c2c(nc1CCS(=O)(=O)CCc1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C18H16N2O2S3/c21-25(22,11-9-17-19-13-5-1-3-7-15(13)23-17)12-10-18-20-14-6-2-4-8-16(14)24-18/h1-8H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -4.39431  SlogP: 4.10594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517643  Sterimol/B1: 2.37169  Sterimol/B2: 2.99867  Sterimol/B3: 4.90068
  Sterimol/B4: 6.5837  Sterimol/L: 19.6677 
 
 Surface and Volume Properties
  Accessible surface: 648.723  Positive charged surface: 329.638  Negative charged surface: 319.085  Volume: 339
  Hydrophobic surface: 550.376  Hydrophilic surface: 98.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.