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ENAMINE-ZINC06115232

 MMsINC code: MMs01658591
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1c2N=CN(CC(=O)NC(C)(C)C)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C19H21N3O2S/c1-12-15-17(25-16(12)13-8-6-5-7-9-13)20-11-22(18(15)24)10-14(23)21-19(2,3)4/h5-9,11H,10H2,1-4H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.6566  SlogP: 3.75382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465405  Sterimol/B1: 2.36597  Sterimol/B2: 3.47512  Sterimol/B3: 4.95122
  Sterimol/B4: 5.76438  Sterimol/L: 18.5336 
 
 Surface and Volume Properties
  Accessible surface: 608.832  Positive charged surface: 367.219  Negative charged surface: 241.612  Volume: 339.625
  Hydrophobic surface: 466.197  Hydrophilic surface: 142.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.