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IBS-ZINC01883953

 MMsINC code: MMs01779723
Type: Neutral
Formula: C22H20N4O4S3
SMILES:   s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)\N=C\2/NC=CC=C/2)cc
1
InChI:   InChI=1/C22H20N4O4S3/c1-2-30-16-8-11-18-19(13-16)32-22(25-18)31-14-21(27)24-15-6-9-17(10-7-15)33(28,29)26-20-5-3-4-12-23-20/h3-13H,2,14H2,1H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.624 g/mol  logS: -7.51433  SlogP: 4.1861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132312  Sterimol/B1: 2.58965  Sterimol/B2: 3.53773  Sterimol/B3: 4.02901
  Sterimol/B4: 5.92362  Sterimol/L: 27.9843 
 
 Surface and Volume Properties
  Accessible surface: 798.13  Positive charged surface: 416.68  Negative charged surface: 381.451  Volume: 428.375
  Hydrophobic surface: 589.158  Hydrophilic surface: 208.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.