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ALFAAESAR-ZINC02027393

 MMsINC code: MMs00022397
Type: Neutral
Formula: C7H12O4S2
SMILES:   S(CCC(O)=O)CSCCC(O)=O
InChI:   InChI=1/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.91361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.301 g/mol  logS: -1.03532  SlogP: 1.3597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580667  Sterimol/B1: 2.55423  Sterimol/B2: 3.10978  Sterimol/B3: 3.9537
  Sterimol/B4: 4.68512  Sterimol/L: 14.512 
 
 Surface and Volume Properties
  Accessible surface: 434.717  Positive charged surface: 265.037  Negative charged surface: 169.679  Volume: 189.75
  Hydrophobic surface: 167.154  Hydrophilic surface: 267.563
 
 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


MMs00022398
ALFAAESAR-ZINC02027393