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ENAMINE-ZINC06509926

 MMsINC code: MMs01666367
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S1CC(N2C1(CCC2=O)c1ccc(cc1)C)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C22H24N2O2S/c1-14-7-9-17(10-8-14)22-12-11-20(25)24(22)19(13-27-22)21(26)23-18-6-4-5-15(2)16(18)3/h4-10,19H,11-13H2,1-3H3,(H,23,26)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -5.95897  SlogP: 4.45266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223239  Sterimol/B1: 2.23152  Sterimol/B2: 3.36396  Sterimol/B3: 5.12304
  Sterimol/B4: 8.8029  Sterimol/L: 14.3177 
 
 Surface and Volume Properties
  Accessible surface: 580.876  Positive charged surface: 376.039  Negative charged surface: 204.837  Volume: 367.375
  Hydrophobic surface: 500.063  Hydrophilic surface: 80.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.