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ENAMINE-ZINC03356400

 MMsINC code: MMs01392952
Type: Neutral
Formula: C20H21N3OS
SMILES:   s1cccc1\C=C\C(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C20H21N3OS/c1-20(2,3)17-14-18(23(22-17)15-8-5-4-6-9-15)21-19(24)12-11-16-10-7-13-25-16/h4-14H,1-3H3,(H,21,24)/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -5.05123  SlogP: 4.8832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381994  Sterimol/B1: 2.2186  Sterimol/B2: 2.72296  Sterimol/B3: 4.89964
  Sterimol/B4: 10.4797  Sterimol/L: 17.1421 
 
 Surface and Volume Properties
  Accessible surface: 640.82  Positive charged surface: 328.445  Negative charged surface: 312.374  Volume: 347
  Hydrophobic surface: 548.503  Hydrophilic surface: 92.317
 
 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.