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ASINEX-ZINC00830745

 MMsINC code: MMs00185269
Type: Neutral
Formula: C25H26N6O5S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(N\C=C/2\C(=NN(C\2=O)c2cc(C
)c(cc2)C)C)cc1
InChI:   InChI=1/C25H26N6O5S/c1-15-6-9-19(12-16(15)2)31-24(32)21(17(3)29-31)14-26-18-7-10-20(11-8-18)37(33,34)30-22-13-23(35-4)28-25(27-22)36-5/h6-14,26H,1-5H3,(H,27,28,30)/b21-14+

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Potential Energy
Epot(MMFF94)=104.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.586 g/mol  logS: -6.88574  SlogP: 3.62994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515231  Sterimol/B1: 3.41712  Sterimol/B2: 3.89226  Sterimol/B3: 5.12184
  Sterimol/B4: 8.07523  Sterimol/L: 20.6563 
 
 Surface and Volume Properties
  Accessible surface: 824.732  Positive charged surface: 509.007  Negative charged surface: 315.725  Volume: 467.625
  Hydrophobic surface: 637.828  Hydrophilic surface: 186.904
 
 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.