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PUBCHEM-ZINC05369015

 MMsINC code: MMs03249592
Type: Neutral
Formula: C7H12O4S2
SMILES:   S(CCCSCC(O)=O)CC(O)=O
InChI:   InChI=1/C7H12O4S2/c8-6(9)4-12-2-1-3-13-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.301 g/mol  logS: -1.76775  SlogP: 1.0121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182493  Sterimol/B1: 2.37494  Sterimol/B2: 2.37584  Sterimol/B3: 2.63627
  Sterimol/B4: 3.15449  Sterimol/L: 17.363 
 
 Surface and Volume Properties
  Accessible surface: 443.335  Positive charged surface: 280.19  Negative charged surface: 163.145  Volume: 192.25
  Hydrophobic surface: 182.65  Hydrophilic surface: 260.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03249593
PUBCHEM-ZINC05369015