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ENAMINE-ZINC06875286

 MMsINC code: MMs01707966
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S\1CCCN(C(=O)CCCOc2cc(ccc2)C)/C/1=N/c1ccc(cc1)C(=O)C
InChI:   InChI=1/C23H26N2O3S/c1-17-6-3-7-21(16-17)28-14-4-8-22(27)25-13-5-15-29-23(25)24-20-11-9-19(10-12-20)18(2)26/h3,6-7,9-12,16H,4-5,8,13-15H2,1-2H3/b24-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -6.07611  SlogP: 5.00982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185238  Sterimol/B1: 2.93358  Sterimol/B2: 3.30549  Sterimol/B3: 6.45824
  Sterimol/B4: 7.24112  Sterimol/L: 19.0305 
 
 Surface and Volume Properties
  Accessible surface: 714.063  Positive charged surface: 439.352  Negative charged surface: 274.712  Volume: 397
  Hydrophobic surface: 603.797  Hydrophilic surface: 110.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.