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MAYBRIDGE-ZINC04266738

 MMsINC code: MMs02162612
Type: Neutral
Formula: C9H11IO4S3
SMILES:   Ic1c(S(=O)(=O)C(C)C)c(sc1C(O)=O)SC
InChI:   InChI=1/C9H11IO4S3/c1-4(2)17(13,14)7-5(10)6(8(11)12)16-9(7)15-3/h4H,1-3H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=50.8298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.285 g/mol  logS: -4.28024  SlogP: 2.9549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118351  Sterimol/B1: 2.41095  Sterimol/B2: 4.84767  Sterimol/B3: 5.56488
  Sterimol/B4: 6.27156  Sterimol/L: 12.5022 
 
 Surface and Volume Properties
  Accessible surface: 462.892  Positive charged surface: 204.768  Negative charged surface: 258.124  Volume: 255.875
  Hydrophobic surface: 279.828  Hydrophilic surface: 183.064
 
 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


MMs02162613
MAYBRIDGE-ZINC04266738