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ASINEX-ZINC00670615

 MMsINC code: MMs00147510
Type: Neutral
Formula: C18H16N2O2S2
SMILES:   s1c(Cc2ccccc2)c(C)c(C(=O)N)c1NC(=O)c1sccc1
InChI:   InChI=1/C18H16N2O2S2/c1-11-14(10-12-6-3-2-4-7-12)24-18(15(11)16(19)21)20-17(22)13-8-5-9-23-13/h2-9H,10H2,1H3,(H2,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -5.49499  SlogP: 4.05999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838973  Sterimol/B1: 3.02246  Sterimol/B2: 3.25571  Sterimol/B3: 4.55997
  Sterimol/B4: 7.79752  Sterimol/L: 16.4422 
 
 Surface and Volume Properties
  Accessible surface: 591.585  Positive charged surface: 295.119  Negative charged surface: 296.466  Volume: 321.25
  Hydrophobic surface: 461.49  Hydrophilic surface: 130.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.