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PUBCHEM-ZINC01166145

 MMsINC code: MMs02781687
Type: Neutral
Formula: C16H16N2O5S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(CC(=O)N2CCOCC2)C1=O
InChI:   InChI=1/C16H16N2O5S/c19-12-3-1-11(2-4-12)9-13-15(21)18(16(22)24-13)10-14(20)17-5-7-23-8-6-17/h1-4,9,19H,5-8,10H2/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -2.98078  SlogP: 1.2873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935915  Sterimol/B1: 2.51697  Sterimol/B2: 4.7207  Sterimol/B3: 4.77529
  Sterimol/B4: 6.06015  Sterimol/L: 15.194 
 
 Surface and Volume Properties
  Accessible surface: 567.365  Positive charged surface: 355.941  Negative charged surface: 211.424  Volume: 301.375
  Hydrophobic surface: 369.32  Hydrophilic surface: 198.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.