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PUBCHEM-ZINC06379492

 MMsINC code: MMs03692779
Type: Neutral
Formula: C12H20N2O4S
SMILES:   S(CCCC)C=1N(COCCO)C(=O)NC(=O)C=1C
InChI:   InChI=1/C12H20N2O4S/c1-3-4-7-19-11-9(2)10(16)13-12(17)14(11)8-18-6-5-15/h15H,3-8H2,1-2H3,(H,13,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.368 g/mol  logS: -2.36045  SlogP: 1.2694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156432  Sterimol/B1: 4.01879  Sterimol/B2: 4.34832  Sterimol/B3: 4.64405
  Sterimol/B4: 6.61008  Sterimol/L: 14.0446 
 
 Surface and Volume Properties
  Accessible surface: 525.466  Positive charged surface: 371.536  Negative charged surface: 153.929  Volume: 266.125
  Hydrophobic surface: 311.26  Hydrophilic surface: 214.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.