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IBS-ZINC02420230

 MMsINC code: MMs01858212
Type: Neutral
Formula: C26H28N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1NCCc1cc(OC)c(OC)cc1)cccc2)c1cc(ccc1C)C
InChI:   InChI=1/C26H28N4O4S/c1-17-9-10-18(2)24(15-17)35(31,32)30-26-25(28-20-7-5-6-8-21(20)29-26)27-14-13-19-11-12-22(33-3)23(16-19)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.6 g/mol  logS: -5.32942  SlogP: 4.71921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102921  Sterimol/B1: 3.72084  Sterimol/B2: 5.7376  Sterimol/B3: 5.86802
  Sterimol/B4: 6.9765  Sterimol/L: 20.4265 
 
 Surface and Volume Properties
  Accessible surface: 794.947  Positive charged surface: 520.862  Negative charged surface: 274.086  Volume: 461
  Hydrophobic surface: 667.732  Hydrophilic surface: 127.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.