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PUBCHEM-ZINC02191128

 MMsINC code: MMs02883708
Type: Neutral
Formula: C14H20N2O5S
SMILES:   S(=O)(=O)(NC(CC)C)c1ccc(NC(=O)C(OCC)=O)cc1
InChI:   InChI=1/C14H20N2O5S/c1-4-10(3)16-22(19,20)12-8-6-11(7-9-12)15-13(17)14(18)21-5-2/h6-10,16H,4-5H2,1-3H3,(H,15,17)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -3.01652  SlogP: 1.265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416495  Sterimol/B1: 2.8146  Sterimol/B2: 3.38859  Sterimol/B3: 4.0627
  Sterimol/B4: 6.18184  Sterimol/L: 18.4172 
 
 Surface and Volume Properties
  Accessible surface: 575.994  Positive charged surface: 353.521  Negative charged surface: 222.473  Volume: 297
  Hydrophobic surface: 348.578  Hydrophilic surface: 227.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.