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IFLAB-ZINC04034409

 MMsINC code: MMs02009029
Type: Neutral
Formula: C18H16N6O3S
SMILES:   S(CC(=O)NCc1occc1)c1ncnc2n(nnc12)-c1ccc(OC)cc1
InChI:   InChI=1/C18H16N6O3S/c1-26-13-6-4-12(5-7-13)24-17-16(22-23-24)18(21-11-20-17)28-10-15(25)19-9-14-3-2-8-27-14/h2-8,11H,9-10H2,1H3,(H,19,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.431 g/mol  logS: -5.61697  SlogP: 2.487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126824  Sterimol/B1: 2.19268  Sterimol/B2: 3.27685  Sterimol/B3: 3.49294
  Sterimol/B4: 6.17963  Sterimol/L: 22.849 
 
 Surface and Volume Properties
  Accessible surface: 675.811  Positive charged surface: 400.153  Negative charged surface: 275.659  Volume: 349.875
  Hydrophobic surface: 461.782  Hydrophilic surface: 214.029
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.