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IBS-ZINC06669546

 MMsINC code: MMs01964900
Type: Neutral
Formula: C17H16N2O2S
SMILES:   s1c(nc(C)c1C(=O)NCc1occc1)-c1ccc(cc1)C
InChI:   InChI=1/C17H16N2O2S/c1-11-5-7-13(8-6-11)17-19-12(2)15(22-17)16(20)18-10-14-4-3-9-21-14/h3-9H,10H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -5.546  SlogP: 4.21634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207317  Sterimol/B1: 3.05859  Sterimol/B2: 3.06395  Sterimol/B3: 3.44691
  Sterimol/B4: 7.75563  Sterimol/L: 17.1528 
 
 Surface and Volume Properties
  Accessible surface: 581.855  Positive charged surface: 315.199  Negative charged surface: 266.656  Volume: 296.375
  Hydrophobic surface: 509.193  Hydrophilic surface: 72.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.