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ASINEX-ZINC00878789

 MMsINC code: MMs00204899
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C20H20N4O3S/c1-13-5-4-6-16(11-13)20(25)23-17-7-9-18(10-8-17)28(26,27)24-19-12-14(2)21-15(3)22-19/h4-12H,1-3H3,(H,23,25)(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -5.01043  SlogP: 3.45496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596425  Sterimol/B1: 3.95672  Sterimol/B2: 4.72256  Sterimol/B3: 5.2358
  Sterimol/B4: 5.44  Sterimol/L: 19.3982 
 
 Surface and Volume Properties
  Accessible surface: 656.668  Positive charged surface: 366.547  Negative charged surface: 290.121  Volume: 361.25
  Hydrophobic surface: 509.635  Hydrophilic surface: 147.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.