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ASINEX-ZINC00725381

 MMsINC code: MMs00153742
Type: Neutral
Formula: C25H26N6O5S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(N\C=C/2\C(=NN(c3ccc(cc3C)C
)C\2=O)C)cc1
InChI:   InChI=1/C25H26N6O5S/c1-15-6-11-21(16(2)12-15)31-24(32)20(17(3)29-31)14-26-18-7-9-19(10-8-18)37(33,34)30-22-13-23(35-4)28-25(27-22)36-5/h6-14,26H,1-5H3,(H,27,28,30)/b20-14+

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Potential Energy
Epot(MMFF94)=110.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.586 g/mol  logS: -6.57229  SlogP: 3.62994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450913  Sterimol/B1: 2.95988  Sterimol/B2: 4.19529  Sterimol/B3: 4.58179
  Sterimol/B4: 8.5531  Sterimol/L: 20.6583 
 
 Surface and Volume Properties
  Accessible surface: 825.959  Positive charged surface: 508.831  Negative charged surface: 317.128  Volume: 468.875
  Hydrophobic surface: 642.614  Hydrophilic surface: 183.345
 
 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: 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.