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IBS-ZINC02426149

 MMsINC code: MMs01860173
Type: Neutral
Formula: C26H21N5O4S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(\N=C\c2ccc(cc2)C(OC)=O)c1N)cccc3)c1c
c(ccc1)C
InChI:   InChI=1/C26H21N5O4S/c1-16-6-5-7-19(14-16)36(33,34)23-22-25(30-21-9-4-3-8-20(21)29-22)31(24(23)27)28-15-17-10-12-18(13-11-17)26(32)35-2/h3-15H,27H2,1-2H3/b28-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.551 g/mol  logS: -7.40589  SlogP: 3.97672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722729  Sterimol/B1: 2.51685  Sterimol/B2: 5.09751  Sterimol/B3: 6.35349
  Sterimol/B4: 9.40535  Sterimol/L: 21.0162 
 
 Surface and Volume Properties
  Accessible surface: 794.673  Positive charged surface: 457.52  Negative charged surface: 337.152  Volume: 445.75
  Hydrophobic surface: 619.851  Hydrophilic surface: 174.822
 
 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: 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.