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PUBCHEM-ZINC02022925

 MMsINC code: MMs02857091
Type: Neutral
Formula: C10H10O3S2
SMILES:   s1c2c(cccc2OS(=O)(=O)C)c(c1)C
InChI:   InChI=1/C10H10O3S2/c1-7-6-14-10-8(7)4-3-5-9(10)13-15(2,11)12/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -3.31925  SlogP: 2.54812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055302  Sterimol/B1: 2.59699  Sterimol/B2: 3.27818  Sterimol/B3: 4.55702
  Sterimol/B4: 4.59713  Sterimol/L: 11.8838 
 
 Surface and Volume Properties
  Accessible surface: 402.393  Positive charged surface: 179.571  Negative charged surface: 218.083  Volume: 201.5
  Hydrophobic surface: 326.809  Hydrophilic surface: 75.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.