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IBS-ZINC02430985

 MMsINC code: MMs01861756
Type: Neutral
Formula: C26H22N4O4S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(Cc2cc4OCOc4cc2)c1N)cccc3)c1cc(C)c(cc
1)C
InChI:   InChI=1/C26H22N4O4S/c1-15-7-9-18(11-16(15)2)35(31,32)24-23-26(29-20-6-4-3-5-19(20)28-23)30(25(24)27)13-17-8-10-21-22(12-17)34-14-33-21/h3-12H,13-14,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.552 g/mol  logS: -7.21394  SlogP: 4.65974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623528  Sterimol/B1: 2.73109  Sterimol/B2: 3.72332  Sterimol/B3: 5.85406
  Sterimol/B4: 9.43463  Sterimol/L: 19.0535 
 
 Surface and Volume Properties
  Accessible surface: 741.044  Positive charged surface: 429.843  Negative charged surface: 311.201  Volume: 434.75
  Hydrophobic surface: 565.404  Hydrophilic surface: 175.64
 
 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.