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NIH-ZINC04111458

 MMsINC code: MMs02532352
Type: Neutral
Formula: C22H29N3O5S
SMILES:   S(Cc1nc(oc1C)-c1cc(OC)ccc1)CC(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C22H29N3O5S/c1-4-29-22(27)25-10-8-17(9-11-25)23-20(26)14-31-13-19-15(2)30-21(24-19)16-6-5-7-18(12-16)28-3/h5-7,12,17H,4,8-11,13-14H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.556 g/mol  logS: -5.56276  SlogP: 3.89532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378274  Sterimol/B1: 2.78683  Sterimol/B2: 3.3578  Sterimol/B3: 5.56229
  Sterimol/B4: 6.72433  Sterimol/L: 26.0869 
 
 Surface and Volume Properties
  Accessible surface: 803.011  Positive charged surface: 581.684  Negative charged surface: 221.327  Volume: 425.375
  Hydrophobic surface: 636.189  Hydrophilic surface: 166.822
 
 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.