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IBS-ZINC00517606

MMsINC code: MMs01743827

Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(Cc1c[nH+]c(C)c([O-])c1CO)Cc1c[nH+]c(C)c([O-])c1CO
InChI:   InChI=1/C16H20N2O4S/c1-9-15(21)13(5-19)11(3-17-9)7-23-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -1.51898  SlogP: 2.70284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839465  Sterimol/B1: 2.2878  Sterimol/B2: 3.02921  Sterimol/B3: 5.22441
  Sterimol/B4: 5.44419  Sterimol/L: 17.2378 
 
 Surface and Volume Properties
  Accessible surface: 560.259  Positive charged surface: 388.977  Negative charged surface: 171.282  Volume: 308.375
  Hydrophobic surface: 311.141  Hydrophilic surface: 249.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  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.