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ASINEX-ZINC00806556

 MMsINC code: MMs00172889
Type: Neutral
Formula: C20H17N5OS
SMILES:   s1c2c(nc1Nc1nc(C)c(cn1)C(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C20H17N5OS/c1-12-7-9-14(10-8-12)23-18(26)15-11-21-19(22-13(15)2)25-20-24-16-5-3-4-6-17(16)27-20/h3-11H,1-2H3,(H,23,26)(H,21,22,24,25)

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Potential Energy
Epot(MMFF94)=78.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -6.55395  SlogP: 4.69904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00780402  Sterimol/B1: 2.56587  Sterimol/B2: 2.94404  Sterimol/B3: 3.47017
  Sterimol/B4: 7.49992  Sterimol/L: 20.9341 
 
 Surface and Volume Properties
  Accessible surface: 645.51  Positive charged surface: 391.428  Negative charged surface: 254.083  Volume: 346.25
  Hydrophobic surface: 530.718  Hydrophilic surface: 114.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.