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PUBCHEM-ZINC01187898

 MMsINC code: MMs02785042
Type: Neutral
Formula: C21H18N2O4S3
SMILES:   s1c2c(CCCC2)c(C#N)c1N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChI:   InChI=1/C21H18N2O4S3/c22-15-19-18-13-7-8-14-20(18)28-21(19)23(29(24,25)16-9-3-1-4-10-16)30(26,27)17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.583 g/mol  logS: -6.39243  SlogP: 4.08272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159698  Sterimol/B1: 3.10627  Sterimol/B2: 3.52021  Sterimol/B3: 4.60607
  Sterimol/B4: 9.60343  Sterimol/L: 15.244 
 
 Surface and Volume Properties
  Accessible surface: 624.591  Positive charged surface: 333.898  Negative charged surface: 290.692  Volume: 376.375
  Hydrophobic surface: 517.935  Hydrophilic surface: 106.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.