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PUBCHEM-ZINC05921309

 MMsINC code: MMs03443995
Type: Neutral
Formula: C12H12O3S2
SMILES:   s1cc(C(O)=O)c(-c2c(csc2C)CO)c1C
InChI:   InChI=1/C12H12O3S2/c1-6-10(8(3-13)4-16-6)11-7(2)17-5-9(11)12(14)15/h4-5,13H,3H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.357 g/mol  logS: -3.48596  SlogP: 3.55034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.661805  Sterimol/B1: 2.36683  Sterimol/B2: 2.79114  Sterimol/B3: 6.5515
  Sterimol/B4: 6.64418  Sterimol/L: 9.9561 
 
 Surface and Volume Properties
  Accessible surface: 438.524  Positive charged surface: 222.811  Negative charged surface: 215.714  Volume: 236.125
  Hydrophobic surface: 307.411  Hydrophilic surface: 131.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03443996
PUBCHEM-ZINC05921309