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PUBCHEM-ZINC00612867

 MMsINC code: MMs02713223
Type: Neutral
Formula: C15H12N2OS2
SMILES:   s1cccc1-c1nc(sc1)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C15H12N2OS2/c1-10(18)11-4-6-12(7-5-11)16-15-17-13(9-20-15)14-3-2-8-19-14/h2-9H,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -4.80657  SlogP: 4.8178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142421  Sterimol/B1: 2.53151  Sterimol/B2: 2.58063  Sterimol/B3: 3.16557
  Sterimol/B4: 5.80461  Sterimol/L: 17.9747 
 
 Surface and Volume Properties
  Accessible surface: 527.589  Positive charged surface: 254.277  Negative charged surface: 273.312  Volume: 270.625
  Hydrophobic surface: 434.39  Hydrophilic surface: 93.199
 
 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.