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ENAMINE-ZINC03317373

MMsINC code: MMs01367842

Type: Neutral
Formula: C16H14N2OS
SMILES:   SC1=Nc2c(cccc2)C(=O)N1c1c(cccc1C)C
InChI:   InChI=1/C16H14N2OS/c1-10-6-5-7-11(2)14(10)18-15(19)12-8-3-4-9-13(12)17-16(18)20/h3-9H,1-2H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.367 g/mol  logS: -5.27468  SlogP: 3.88114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194576  Sterimol/B1: 2.24324  Sterimol/B2: 4.07564  Sterimol/B3: 5.23681
  Sterimol/B4: 7.26123  Sterimol/L: 14.186 
 
 Surface and Volume Properties
  Accessible surface: 484.368  Positive charged surface: 256.297  Negative charged surface: 228.071  Volume: 266.625
  Hydrophobic surface: 415.467  Hydrophilic surface: 68.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.