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ASINEX-ZINC00419912

 MMsINC code: MMs00132984
Type: Neutral
Formula: C14H17N5O2S
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc(N)cc(O)n1
InChI:   InChI=1/C14H17N5O2S/c1-19(2)10-5-3-9(4-6-10)16-13(21)8-22-14-17-11(15)7-12(20)18-14/h3-7H,8H2,1-2H3,(H,16,21)(H3,15,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.389 g/mol  logS: -3.81617  SlogP: 1.5612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109119  Sterimol/B1: 2.34733  Sterimol/B2: 2.38337  Sterimol/B3: 2.99138
  Sterimol/B4: 6.02689  Sterimol/L: 19.2822 
 
 Surface and Volume Properties
  Accessible surface: 575.659  Positive charged surface: 400.79  Negative charged surface: 174.869  Volume: 293
  Hydrophobic surface: 323.913  Hydrophilic surface: 251.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.