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ENAMINE-ZINC02360897

 MMsINC code: MMs01250304
Type: Neutral
Formula: C22H27N3OS
SMILES:   S(CCC(NC(=O)c1ccc(cc1)C(C)(C)C)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C22H27N3OS/c1-22(2,3)16-11-9-15(10-12-16)21(26)25-19(13-14-27-4)20-23-17-7-5-6-8-18(17)24-20/h5-12,19H,13-14H2,1-4H3,(H,23,24)(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.544 g/mol  logS: -6.76366  SlogP: 5.1801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731008  Sterimol/B1: 3.26009  Sterimol/B2: 4.48698  Sterimol/B3: 5.07382
  Sterimol/B4: 8.51301  Sterimol/L: 17.6126 
 
 Surface and Volume Properties
  Accessible surface: 695.775  Positive charged surface: 417.817  Negative charged surface: 277.958  Volume: 383.5
  Hydrophobic surface: 540.148  Hydrophilic surface: 155.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.