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ENAMINE-ZINC06114759

 MMsINC code: MMs01658345
Type: Neutral
Formula: C18H18N2O5S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)N1CCOCC1)=O
InChI:   InChI=1/C18H18N2O5S/c21-16(20-6-8-24-9-7-20)12-25-18(23)13-3-1-4-14(11-13)19-17(22)15-5-2-10-26-15/h1-5,10-11H,6-9,12H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -3.90133  SlogP: 2.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151292  Sterimol/B1: 2.5365  Sterimol/B2: 2.89977  Sterimol/B3: 3.45194
  Sterimol/B4: 8.17896  Sterimol/L: 20.7983 
 
 Surface and Volume Properties
  Accessible surface: 637.411  Positive charged surface: 383.299  Negative charged surface: 254.112  Volume: 334.25
  Hydrophobic surface: 510.326  Hydrophilic surface: 127.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.