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ASINEX-ZINC00111729

 MMsINC code: MMs00076711
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S(CC(=O)c1cc(C)c(OC)cc1)c1[nH]nc(n1)C
InChI:   InChI=1/C13H15N3O2S/c1-8-6-10(4-5-12(8)18-3)11(17)7-19-13-14-9(2)15-16-13/h4-6H,7H2,1-3H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.90891  SlogP: 2.40514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110393  Sterimol/B1: 2.38147  Sterimol/B2: 2.51217  Sterimol/B3: 3.10766
  Sterimol/B4: 6.20552  Sterimol/L: 15.2801 
 
 Surface and Volume Properties
  Accessible surface: 525.081  Positive charged surface: 341.187  Negative charged surface: 183.894  Volume: 259.5
  Hydrophobic surface: 362.173  Hydrophilic surface: 162.908
 
 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.