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PUBCHEM-ZINC06139087

 MMsINC code: MMs03561258
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCCO)CC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H20N2O4S/c1-2-18(12-16(20)17-9-10-19)23(21,22)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,19H,2,9-10,12H2,1H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -3.47356  SlogP: 0.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061104  Sterimol/B1: 2.27816  Sterimol/B2: 2.49794  Sterimol/B3: 5.49068
  Sterimol/B4: 7.04216  Sterimol/L: 17.5333 
 
 Surface and Volume Properties
  Accessible surface: 575.275  Positive charged surface: 353.594  Negative charged surface: 212.172  Volume: 306.75
  Hydrophobic surface: 411.694  Hydrophilic surface: 163.581
 
 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.