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PEAKDALE-ZINC01739798

 MMsINC code: MMs02614693
Type: Neutral
Formula: C16H21N3O5S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)CN1C(NCCCO)=CC(=O)N(C)C1=O
InChI:   InChI=1/C16H21N3O5S/c1-18-15(21)10-14(17-8-3-9-20)19(16(18)22)11-12-4-6-13(7-5-12)25(2,23)24/h4-7,10,17,20H,3,8-9,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.426 g/mol  logS: -2.23059  SlogP: 0.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880496  Sterimol/B1: 2.05149  Sterimol/B2: 3.48679  Sterimol/B3: 4.04789
  Sterimol/B4: 10.1008  Sterimol/L: 16.2523 
 
 Surface and Volume Properties
  Accessible surface: 599.512  Positive charged surface: 380.71  Negative charged surface: 218.803  Volume: 325
  Hydrophobic surface: 384.936  Hydrophilic surface: 214.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.