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PUBCHEM-ZINC04489675

 MMsINC code: MMs03125782
Type: Neutral
Formula: C15H22N2O4S
SMILES:   s1cc(nc1CN(C(=O)C1CCCC1)CCOC)C(OC)=O
InChI:   InChI=1/C15H22N2O4S/c1-20-8-7-17(14(18)11-5-3-4-6-11)9-13-16-12(10-22-13)15(19)21-2/h10-11H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -2.14306  SlogP: 2.3613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613632  Sterimol/B1: 3.0936  Sterimol/B2: 3.47722  Sterimol/B3: 5.665
  Sterimol/B4: 6.24203  Sterimol/L: 15.6304 
 
 Surface and Volume Properties
  Accessible surface: 565.999  Positive charged surface: 436.939  Negative charged surface: 129.06  Volume: 304.625
  Hydrophobic surface: 495.76  Hydrophilic surface: 70.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.