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IBS-ZINC06669976

 MMsINC code: MMs01965352
Type: Neutral
Formula: C16H14N2O2S
SMILES:   s1c(nc(C)c1C(=O)NCc1occc1)-c1ccccc1
InChI:   InChI=1/C16H14N2O2S/c1-11-14(15(19)17-10-13-8-5-9-20-13)21-16(18-11)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -5.07208  SlogP: 3.90792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237832  Sterimol/B1: 1.97247  Sterimol/B2: 3.02659  Sterimol/B3: 3.47824
  Sterimol/B4: 8.83423  Sterimol/L: 16.1859 
 
 Surface and Volume Properties
  Accessible surface: 552.824  Positive charged surface: 290.828  Negative charged surface: 261.996  Volume: 277.75
  Hydrophobic surface: 481.024  Hydrophilic surface: 71.8
 
 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.