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ASINEX-ZINC02337414

 MMsINC code: MMs00269393
Type: Neutral
Formula: C20H25N5O2S
SMILES:   s1c2c(ncnc2NCCCOC)c2c3c(CCC3)c(nc12)N1CCOCC1
InChI:   InChI=1/C20H25N5O2S/c1-26-9-3-6-21-18-17-16(22-12-23-18)15-13-4-2-5-14(13)19(24-20(15)28-17)25-7-10-27-11-8-25/h12H,2-11H2,1H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=114.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -5.13986  SlogP: 3.01314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278139  Sterimol/B1: 3.52782  Sterimol/B2: 3.59074  Sterimol/B3: 3.63674
  Sterimol/B4: 7.2121  Sterimol/L: 20.0443 
 
 Surface and Volume Properties
  Accessible surface: 687.517  Positive charged surface: 567.933  Negative charged surface: 114.521  Volume: 376.125
  Hydrophobic surface: 565.46  Hydrophilic surface: 122.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.