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ENAMINE-ZINC03358157

 MMsINC code: MMs01394181
Type: Neutral
Formula: C23H24N2O3S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCC1CCCCC1)=O
InChI:   InChI=1/C23H24N2O3S/c26-22(24-14-16-7-2-1-3-8-16)15-28-23(27)18-13-20(21-11-6-12-29-21)25-19-10-5-4-9-17(18)19/h4-6,9-13,16H,1-3,7-8,14-15H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.71982  SlogP: 4.8166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139622  Sterimol/B1: 2.5557  Sterimol/B2: 2.94043  Sterimol/B3: 3.24354
  Sterimol/B4: 11.4208  Sterimol/L: 19.72 
 
 Surface and Volume Properties
  Accessible surface: 708.715  Positive charged surface: 426.267  Negative charged surface: 276.912  Volume: 389.625
  Hydrophobic surface: 614.084  Hydrophilic surface: 94.631
 
 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.