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ASINEX-ZINC00087303

 MMsINC code: MMs00072579
Type: Neutral
Formula: C16H14N2O2S
SMILES:   s1cccc1C(NC(=O)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C16H14N2O2S/c1-10(19)18-15(13-5-3-9-21-13)12-7-6-11-4-2-8-17-14(11)16(12)20/h2-9,15,20H,1H3,(H,18,19)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -3.33953  SlogP: 3.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183617  Sterimol/B1: 2.27938  Sterimol/B2: 3.73848  Sterimol/B3: 4.3389
  Sterimol/B4: 9.26771  Sterimol/L: 13.2485 
 
 Surface and Volume Properties
  Accessible surface: 518.628  Positive charged surface: 290.433  Negative charged surface: 223.026  Volume: 275.75
  Hydrophobic surface: 426.799  Hydrophilic surface: 91.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.