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ASINEX-ZINC04953907

 MMsINC code: MMs00412443
Type: Neutral
Formula: C23H28N4OS
SMILES:   s1c2CCC(Cc2c2c1ncnc2N\N=C(/C)\c1ccccc1O)C(CC)(C)C
InChI:   InChI=1/C23H28N4OS/c1-5-23(3,4)15-10-11-19-17(12-15)20-21(24-13-25-22(20)29-19)27-26-14(2)16-8-6-7-9-18(16)28/h6-9,13,15,28H,5,10-12H2,1-4H3,(H,24,25,27)/b26-14+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=140.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -8.09508  SlogP: 5.77404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039105  Sterimol/B1: 2.01591  Sterimol/B2: 3.14053  Sterimol/B3: 3.68284
  Sterimol/B4: 10.482  Sterimol/L: 16.4513 
 
 Surface and Volume Properties
  Accessible surface: 640.4  Positive charged surface: 408.69  Negative charged surface: 226.541  Volume: 399.75
  Hydrophobic surface: 472.249  Hydrophilic surface: 168.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.