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COMGENEX-ZINC04902947

 MMsINC code: MMs01166631
Type: Neutral
Formula: C18H23N3O4S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1CC)C(OC)=O
InChI:   InChI=1/C18H23N3O4S/c1-4-13-7-5-6-8-14(13)20-18(23)21(9-10-24-2)11-16-19-15(12-26-16)17(22)25-3/h5-8,12H,4,9-11H2,1-3H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.14453  SlogP: 3.43897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131484  Sterimol/B1: 1.969  Sterimol/B2: 5.98474  Sterimol/B3: 6.26383
  Sterimol/B4: 6.66831  Sterimol/L: 17.0869 
 
 Surface and Volume Properties
  Accessible surface: 650.749  Positive charged surface: 451.953  Negative charged surface: 198.796  Volume: 357.625
  Hydrophobic surface: 555.896  Hydrophilic surface: 94.853
 
 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.