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IBS-ZINC02362895

 MMsINC code: MMs01843741
Type: Neutral
Formula: C21H22N4O6S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChI:   InChI=1/C21H22N4O6S/c1-13-9-10-22-21(23-13)25-32(27,28)16-7-5-15(6-8-16)24-20(26)14-11-17(29-2)19(31-4)18(12-14)30-3/h5-12H,1-4H3,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.495 g/mol  logS: -4.98584  SlogP: 2.86392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540167  Sterimol/B1: 2.4453  Sterimol/B2: 3.47746  Sterimol/B3: 5.88862
  Sterimol/B4: 8.5428  Sterimol/L: 19.0259 
 
 Surface and Volume Properties
  Accessible surface: 734.661  Positive charged surface: 513.567  Negative charged surface: 221.094  Volume: 402.25
  Hydrophobic surface: 571.263  Hydrophilic surface: 163.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.