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AURORAFEINCHEMIE-ZINC00243332

 MMsINC code: MMs00446317
Type: Neutral
Formula: C18H15N3OS
SMILES:   s1cccc1C1CC(=CC(=O)C1n1ncnc1)c1ccccc1
InChI:   InChI=1/C18H15N3OS/c22-16-10-14(13-5-2-1-3-6-13)9-15(17-7-4-8-23-17)18(16)21-12-19-11-20-21/h1-8,10-12,15,18H,9H2/t15-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.404 g/mol  logS: -4.03341  SlogP: 3.8164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0982445  Sterimol/B1: 3.26713  Sterimol/B2: 3.85672  Sterimol/B3: 5.0122
  Sterimol/B4: 5.32327  Sterimol/L: 15.3627 
 
 Surface and Volume Properties
  Accessible surface: 543.023  Positive charged surface: 304.477  Negative charged surface: 238.546  Volume: 303.375
  Hydrophobic surface: 447.852  Hydrophilic surface: 95.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.