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ASINEX-ZINC02299510

 MMsINC code: MMs00268228
Type: Neutral
Formula: C16H16N2O3S2
SMILES:   s1cccc1C(=O)N\C(=C/c1sccc1)\C(=O)N1CCOCC1
InChI:   InChI=1/C16H16N2O3S2/c19-15(14-4-2-10-23-14)17-13(11-12-3-1-9-22-12)16(20)18-5-7-21-8-6-18/h1-4,9-11H,5-8H2,(H,17,19)/b13-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.447 g/mol  logS: -3.84168  SlogP: 2.4393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158586  Sterimol/B1: 2.46325  Sterimol/B2: 4.20328  Sterimol/B3: 4.34066
  Sterimol/B4: 10.2691  Sterimol/L: 13.1446 
 
 Surface and Volume Properties
  Accessible surface: 556.076  Positive charged surface: 319.027  Negative charged surface: 237.048  Volume: 309
  Hydrophobic surface: 492.057  Hydrophilic surface: 64.019
 
 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.