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IBS-ZINC02266062

 MMsINC code: MMs01818973
Type: Neutral
Formula: C28H28N4O4S2
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCC(C)C)c1NS(=O)(=O)c1ccccc1)cccc3)c
1ccc(cc1)C
InChI:   InChI=1/C28H28N4O4S2/c1-19(2)17-18-32-27-25(29-23-11-7-8-12-24(23)30-27)26(37(33,34)21-15-13-20(3)14-16-21)28(32)31-38(35,36)22-9-5-4-6-10-22/h4-16,19,31H,17-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.688 g/mol  logS: -8.5174  SlogP: 5.83902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322829  Sterimol/B1: 2.64064  Sterimol/B2: 5.21165  Sterimol/B3: 9.05875
  Sterimol/B4: 9.44658  Sterimol/L: 17.3649 
 
 Surface and Volume Properties
  Accessible surface: 785.929  Positive charged surface: 452.467  Negative charged surface: 333.462  Volume: 493.625
  Hydrophobic surface: 643.952  Hydrophilic surface: 141.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.