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IBS-ZINC02398228

 MMsINC code: MMs01850924
Type: Neutral
Formula: C26H26N4O4S
SMILES:   S(=O)(=O)(N1c2nc3c(nc2N(C1)CCc1cc(OC)c(OC)cc1)cccc3)c1cc(ccc
1)C
InChI:   InChI=1/C26H26N4O4S/c1-18-7-6-8-20(15-18)35(31,32)30-17-29(14-13-19-11-12-23(33-2)24(16-19)34-3)25-26(30)28-22-10-5-4-9-21(22)27-25/h4-12,15-16H,13-14,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.584 g/mol  logS: -5.22982  SlogP: 4.17089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622129  Sterimol/B1: 2.28304  Sterimol/B2: 3.3777  Sterimol/B3: 5.03322
  Sterimol/B4: 11.914  Sterimol/L: 19.8502 
 
 Surface and Volume Properties
  Accessible surface: 783.767  Positive charged surface: 509.271  Negative charged surface: 274.496  Volume: 452.625
  Hydrophobic surface: 662.601  Hydrophilic surface: 121.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.