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MAYBRIDGE-ZINC03180941

 MMsINC code: MMs02162127
Type: Ionized
Formula: C11H8NO4S4-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.452 g/mol  logS: -4.89491  SlogP: 1.7005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672534  Sterimol/B1: 2.35301  Sterimol/B2: 3.05432  Sterimol/B3: 3.79772
  Sterimol/B4: 8.97229  Sterimol/L: 12.9002 
 
 Surface and Volume Properties
  Accessible surface: 475.142  Positive charged surface: 181.019  Negative charged surface: 294.123  Volume: 257.25
  Hydrophobic surface: 309.773  Hydrophilic surface: 165.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02162126
MAYBRIDGE-ZINC03180941