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PUBCHEM-ZINC02866616

 MMsINC code: MMs02946542
Type: Neutral
Formula: C21H18N2O5S3
SMILES:   s1c2c(nc1Sc1cc(NS(=O)(=O)c3cc(OC)ccc3OC)ccc1O)cccc2
InChI:   InChI=1/C21H18N2O5S3/c1-27-14-8-10-17(28-2)20(12-14)31(25,26)23-13-7-9-16(24)19(11-13)30-21-22-15-5-3-4-6-18(15)29-21/h3-12,23-24H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.582 g/mol  logS: -6.91764  SlogP: 4.9711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919345  Sterimol/B1: 2.32534  Sterimol/B2: 4.11131  Sterimol/B3: 5.21778
  Sterimol/B4: 7.1976  Sterimol/L: 20.2909 
 
 Surface and Volume Properties
  Accessible surface: 667.254  Positive charged surface: 374.675  Negative charged surface: 292.579  Volume: 396.375
  Hydrophobic surface: 513.509  Hydrophilic surface: 153.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.