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MAYBRIDGE-ZINC04323408

 MMsINC code: MMs02165940
Type: Neutral
Formula: C16H13N3OS
SMILES:   s1cccc1\C=C\c1n(ncc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C16H13N3OS/c20-16(18-13-5-2-1-3-6-13)19-14(10-11-17-19)8-9-15-7-4-12-21-15/h1-12H,(H,18,20)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -3.97419  SlogP: 4.1952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161248  Sterimol/B1: 2.7345  Sterimol/B2: 2.85401  Sterimol/B3: 3.44179
  Sterimol/B4: 8.55176  Sterimol/L: 16.36 
 
 Surface and Volume Properties
  Accessible surface: 541.019  Positive charged surface: 269.693  Negative charged surface: 271.326  Volume: 278.25
  Hydrophobic surface: 487.916  Hydrophilic surface: 53.103
 
 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.