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MAYBRIDGE-ZINC03180941

 MMsINC code: MMs02162126
Type: Neutral
Formula: C11H9NO4S4
SMILES:   s1c(c-2c(S(=O)(=O)N(c3c-2scc3)C)c1SC)C(O)=O
InChI:   InChI=1/C11H9NO4S4/c1-12-5-3-4-18-7(5)6-8(10(13)14)19-11(17-2)9(6)20(12,15)16/h3-4H,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.46 g/mol  logS: -4.63446  SlogP: 3.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552433  Sterimol/B1: 2.26764  Sterimol/B2: 2.74294  Sterimol/B3: 4.42133
  Sterimol/B4: 8.81068  Sterimol/L: 13.2754 
 
 Surface and Volume Properties
  Accessible surface: 484.259  Positive charged surface: 210.788  Negative charged surface: 273.471  Volume: 261.375
  Hydrophobic surface: 310.637  Hydrophilic surface: 173.622
 
 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


MMs02162127
MAYBRIDGE-ZINC03180941