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IBS-ZINC06760036

 MMsINC code: MMs01970443
Type: Neutral
Formula: C15H16N2O2S
SMILES:   s1c(nc(C)c1C(=O)NCC=C)-c1ccc(OC)cc1
InChI:   InChI=1/C15H16N2O2S/c1-4-9-16-14(18)13-10(2)17-15(20-13)11-5-7-12(19-3)8-6-11/h4-8H,1,9H2,2-3H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -4.09922  SlogP: 3.04292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012745  Sterimol/B1: 2.24123  Sterimol/B2: 2.66075  Sterimol/B3: 2.77074
  Sterimol/B4: 8.62873  Sterimol/L: 17.5195 
 
 Surface and Volume Properties
  Accessible surface: 551.326  Positive charged surface: 344.47  Negative charged surface: 206.856  Volume: 276.625
  Hydrophobic surface: 428.973  Hydrophilic surface: 122.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.