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PUBCHEM-ZINC05835119

 MMsINC code: MMs03407608
Type: Neutral
Formula: C15H15NO4S2
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N(CC(OC(C)C)=O)C1=S
InChI:   InChI=1/C15H15NO4S2/c1-9(2)20-13(18)8-16-14(19)12(22-15(16)21)7-10-4-3-5-11(17)6-10/h3-7,9,17H,8H2,1-2H3/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.42 g/mol  logS: -4.93859  SlogP: 2.545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538267  Sterimol/B1: 2.24536  Sterimol/B2: 4.31548  Sterimol/B3: 4.77814
  Sterimol/B4: 6.55311  Sterimol/L: 15.0657 
 
 Surface and Volume Properties
  Accessible surface: 565.526  Positive charged surface: 294.376  Negative charged surface: 271.151  Volume: 297
  Hydrophobic surface: 314.248  Hydrophilic surface: 251.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.