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CHEMDIV-ZINC00756914

 MMsINC code: MMs00858710
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1c2ncnc(Nc3cc(OC)ccc3OC)c2c(C)c1C
InChI:   InChI=1/C16H17N3O2S/c1-9-10(2)22-16-14(9)15(17-8-18-16)19-12-7-11(20-3)5-6-13(12)21-4/h5-8H,1-4H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -5.05887  SlogP: 4.06894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287003  Sterimol/B1: 2.52191  Sterimol/B2: 3.34307  Sterimol/B3: 4.78311
  Sterimol/B4: 6.9323  Sterimol/L: 15.4597 
 
 Surface and Volume Properties
  Accessible surface: 543.455  Positive charged surface: 377.344  Negative charged surface: 160.133  Volume: 291.25
  Hydrophobic surface: 463.257  Hydrophilic surface: 80.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.