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PUBCHEM-ZINC05354284

 MMsINC code: MMs03246455
Type: Neutral
Formula: C11H20N2O4S
SMILES:   S1CC(NC(=O)N)C(O)C1CCCCC(OC)=O
InChI:   InChI=1/C11H20N2O4S/c1-17-9(14)5-3-2-4-8-10(15)7(6-18-8)13-11(12)16/h7-8,10,15H,2-6H2,1H3,(H3,12,13,16)/t7-,8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.357 g/mol  logS: -1.5439  SlogP: 0.233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0523921  Sterimol/B1: 3.41772  Sterimol/B2: 3.71174  Sterimol/B3: 3.93102
  Sterimol/B4: 4.45259  Sterimol/L: 17.9972 
 
 Surface and Volume Properties
  Accessible surface: 526.692  Positive charged surface: 388.705  Negative charged surface: 137.987  Volume: 255.125
  Hydrophobic surface: 283.749  Hydrophilic surface: 242.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.