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ASINEX-ZINC04866212

 MMsINC code: MMs00389768
Type: Neutral
Formula: C19H19N5O2S
SMILES:   s1c2c(nc1N\N=C(/N=Nc1ccc(cc1)C(O)=O)\CCCC)cccc2
InChI:   InChI=1/C19H19N5O2S/c1-2-3-8-17(22-21-14-11-9-13(10-12-14)18(25)26)23-24-19-20-15-6-4-5-7-16(15)27-19/h4-7,9-12H,2-3,8H2,1H3,(H,20,24)(H,25,26)/b22-21+,23-17+

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Potential Energy
Epot(MMFF94)=85.7603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.46 g/mol  logS: -5.95287  SlogP: 5.694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249536  Sterimol/B1: 2.15577  Sterimol/B2: 2.53975  Sterimol/B3: 4.41618
  Sterimol/B4: 11.2318  Sterimol/L: 20.267 
 
 Surface and Volume Properties
  Accessible surface: 687.857  Positive charged surface: 394.114  Negative charged surface: 293.743  Volume: 353.875
  Hydrophobic surface: 505.198  Hydrophilic surface: 182.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00389769
ASINEX-ZINC04866212