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ENAMINE-ZINC03298742

 MMsINC code: MMs01357343
Type: Neutral
Formula: C17H21N3O5S
SMILES:   S(=O)(=O)(n1ncc(c1)C(=O)c1cc(OC)ccc1O)N1CCC(CC1)C
InChI:   InChI=1/C17H21N3O5S/c1-12-5-7-19(8-6-12)26(23,24)20-11-13(10-18-20)17(22)15-9-14(25-2)3-4-16(15)21/h3-4,9-12,21H,5-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -2.7415  SlogP: 1.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537601  Sterimol/B1: 3.45598  Sterimol/B2: 3.89371  Sterimol/B3: 4.06846
  Sterimol/B4: 5.65177  Sterimol/L: 19.6267 
 
 Surface and Volume Properties
  Accessible surface: 625.77  Positive charged surface: 417.459  Negative charged surface: 208.311  Volume: 336.125
  Hydrophobic surface: 436.386  Hydrophilic surface: 189.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.