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ASINEX-ZINC00708281

 MMsINC code: MMs00150747
Type: Neutral
Formula: C20H19N7S2
SMILES:   s1c(nnc1Sc1nc(nc(n1)Nc1ccc(cc1)C)Nc1ccc(cc1)C)C
InChI:   InChI=1/C20H19N7S2/c1-12-4-8-15(9-5-12)21-17-23-18(22-16-10-6-13(2)7-11-16)25-19(24-17)29-20-27-26-14(3)28-20/h4-11H,1-3H3,(H2,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=35.5268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.553 g/mol  logS: -9.21966  SlogP: 5.28676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315815  Sterimol/B1: 2.11897  Sterimol/B2: 3.01705  Sterimol/B3: 3.23957
  Sterimol/B4: 14.6508  Sterimol/L: 16.4533 
 
 Surface and Volume Properties
  Accessible surface: 708.014  Positive charged surface: 393.475  Negative charged surface: 314.539  Volume: 385.375
  Hydrophobic surface: 603.652  Hydrophilic surface: 104.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.