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ASINEX-ZINC01354579

 MMsINC code: MMs00243825
Type: Neutral
Formula: C23H19N5O3S2
SMILES:   s1c(C)c(nc1NC(=O)c1nccnc1)-c1cc2CCN(S(=O)(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C23H19N5O3S2/c1-15-21(26-23(32-15)27-22(29)19-14-24-10-11-25-19)17-7-8-20-16(13-17)9-12-28(20)33(30,31)18-5-3-2-4-6-18/h2-8,10-11,13-14H,9,12H2,1H3,(H,26,27,29)

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Potential Energy
Epot(MMFF94)=129.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.569 g/mol  logS: -5.09274  SlogP: 3.91219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284115  Sterimol/B1: 2.31545  Sterimol/B2: 3.78373  Sterimol/B3: 4.24744
  Sterimol/B4: 8.34778  Sterimol/L: 22.0575 
 
 Surface and Volume Properties
  Accessible surface: 721.932  Positive charged surface: 440.556  Negative charged surface: 281.376  Volume: 415
  Hydrophobic surface: 567.207  Hydrophilic surface: 154.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.