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ENAMINE-ZINC06114778

 MMsINC code: MMs01658354
Type: Neutral
Formula: C21H24N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)N1CCCCC1CC)=O
InChI:   InChI=1/C21H24N2O4S/c1-2-17-9-3-4-11-23(17)19(24)14-27-21(26)15-7-5-8-16(13-15)22-20(25)18-10-6-12-28-18/h5-8,10,12-13,17H,2-4,9,11,14H2,1H3,(H,22,25)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.89298  SlogP: 3.9483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152931  Sterimol/B1: 2.80443  Sterimol/B2: 3.64406  Sterimol/B3: 3.68454
  Sterimol/B4: 7.43698  Sterimol/L: 20.8176 
 
 Surface and Volume Properties
  Accessible surface: 690.426  Positive charged surface: 416.019  Negative charged surface: 274.407  Volume: 375.875
  Hydrophobic surface: 568.696  Hydrophilic surface: 121.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.