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PUBCHEM-ZINC04539393

 MMsINC code: MMs03131342
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c(cnc1NC(=O)CCc1sccc1)Cc1ccccc1
InChI:   InChI=1/C17H16N2OS2/c20-16(9-8-14-7-4-10-21-14)19-17-18-12-15(22-17)11-13-5-2-1-3-6-13/h1-7,10,12H,8-9,11H2,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -4.53215  SlogP: 4.36664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485403  Sterimol/B1: 2.41179  Sterimol/B2: 3.56122  Sterimol/B3: 4.03234
  Sterimol/B4: 5.86228  Sterimol/L: 19.0115 
 
 Surface and Volume Properties
  Accessible surface: 594.492  Positive charged surface: 330.795  Negative charged surface: 263.698  Volume: 306.25
  Hydrophobic surface: 525.104  Hydrophilic surface: 69.388
 
 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.