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ENAMINE-ZINC06114806

 MMsINC code: MMs01658368
Type: Neutral
Formula: C21H24N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)N(C)C1CCCCC1)=O
InChI:   InChI=1/C21H24N2O4S/c1-23(17-9-3-2-4-10-17)19(24)14-27-21(26)15-7-5-8-16(13-15)22-20(25)18-11-6-12-28-18/h5-8,11-13,17H,2-4,9-10,14H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.08099  SlogP: 3.9483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220122  Sterimol/B1: 2.47315  Sterimol/B2: 3.26977  Sterimol/B3: 4.02013
  Sterimol/B4: 7.84484  Sterimol/L: 22.8723 
 
 Surface and Volume Properties
  Accessible surface: 697.561  Positive charged surface: 422.158  Negative charged surface: 275.403  Volume: 377.25
  Hydrophobic surface: 587.837  Hydrophilic surface: 109.724
 
 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.