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ENAMINE-ZINC03285321

 MMsINC code: MMs01350241
Type: Neutral
Formula: C16H21N3O2S
SMILES:   S(CC(=O)C(C)(C)C)c1[nH]nc(n1)COc1ccc(cc1)C
InChI:   InChI=1/C16H21N3O2S/c1-11-5-7-12(8-6-11)21-9-14-17-15(19-18-14)22-10-13(20)16(2,3)4/h5-8H,9-10H2,1-4H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -4.67456  SlogP: 3.66582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538927  Sterimol/B1: 2.56265  Sterimol/B2: 3.4689  Sterimol/B3: 4.1213
  Sterimol/B4: 8.02148  Sterimol/L: 18.2654 
 
 Surface and Volume Properties
  Accessible surface: 610.305  Positive charged surface: 370.283  Negative charged surface: 240.022  Volume: 309.625
  Hydrophobic surface: 398.56  Hydrophilic surface: 211.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.