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IBS-ZINC02220263

 MMsINC code: MMs01806933
Type: Neutral
Formula: C20H17N5O3S3
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1Nc1ccc(S(=O)(=O)Nc2sccn2)cc1)C
InChI:   InChI=1/C20H17N5O3S3/c1-13-17(18(26)23-14-5-3-2-4-6-14)30-20(22-13)24-15-7-9-16(10-8-15)31(27,28)25-19-21-11-12-29-19/h2-12H,1H3,(H,21,25)(H,22,24)(H,23,26)

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Potential Energy
Epot(MMFF94)=87.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.586 g/mol  logS: -6.04608  SlogP: 4.70472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983679  Sterimol/B1: 2.53582  Sterimol/B2: 4.01221  Sterimol/B3: 6.05553
  Sterimol/B4: 8.81513  Sterimol/L: 18.3481 
 
 Surface and Volume Properties
  Accessible surface: 707.204  Positive charged surface: 383.178  Negative charged surface: 324.026  Volume: 392.75
  Hydrophobic surface: 513.972  Hydrophilic surface: 193.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.