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PUBCHEM-ZINC05755908

 MMsINC code: MMs03372096
Type: Neutral
Formula: C12H16N2O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)COC(=O)CCCC
InChI:   InChI=1/C12H16N2O4S/c1-2-3-4-10(16)18-7-9(15)14-12-8(11(13)17)5-6-19-12/h5-6H,2-4,7H2,1H3,(H2,13,17)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -3.45184  SlogP: 1.5189  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00920105  Sterimol/B1: 2.37531  Sterimol/B2: 2.37695  Sterimol/B3: 3.65313
  Sterimol/B4: 5.09919  Sterimol/L: 18.2462 
 
 Surface and Volume Properties
  Accessible surface: 526.61  Positive charged surface: 327.522  Negative charged surface: 199.088  Volume: 256.5
  Hydrophobic surface: 331.248  Hydrophilic surface: 195.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.