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CHEMBRIDGE-ZINC00380521

 MMsINC code: MMs00611479
Type: Neutral
Formula: C18H13N3OS
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C18H13N3OS/c22-18(16-7-4-10-23-16)19-14-6-3-5-13(11-14)15-12-21-9-2-1-8-17(21)20-15/h1-12H,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.388 g/mol  logS: -4.78756  SlogP: 4.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103246  Sterimol/B1: 2.46295  Sterimol/B2: 2.76625  Sterimol/B3: 2.93443
  Sterimol/B4: 8.80291  Sterimol/L: 17.7586 
 
 Surface and Volume Properties
  Accessible surface: 561.967  Positive charged surface: 269.564  Negative charged surface: 292.403  Volume: 294.75
  Hydrophobic surface: 492.822  Hydrophilic surface: 69.145
 
 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.