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PUBCHEM-ZINC01323611

 MMsINC code: MMs02796644
Type: Neutral
Formula: C18H13N3OS2
SMILES:   s1c(ccc1-c1sccc1)-c1n(ncc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C18H13N3OS2/c22-18(20-13-5-2-1-3-6-13)21-14(10-11-19-21)15-8-9-17(24-15)16-7-4-12-23-16/h1-12H,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -5.80278  SlogP: 5.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677373  Sterimol/B1: 2.47124  Sterimol/B2: 3.38142  Sterimol/B3: 3.88707
  Sterimol/B4: 10.4772  Sterimol/L: 13.8676 
 
 Surface and Volume Properties
  Accessible surface: 580.193  Positive charged surface: 294.241  Negative charged surface: 285.952  Volume: 317.125
  Hydrophobic surface: 524.141  Hydrophilic surface: 56.052
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.