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IFLAB-ZINC01802839

 MMsINC code: MMs01986942
Type: Neutral
Formula: C4H6O2S3
SMILES:   S1CSCSC1C(O)=O
InChI:   InChI=1/C4H6O2S3/c5-3(6)4-8-1-7-2-9-4/h4H,1-2H2,(H,5,6)

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Potential Energy
Epot(MMFF94)=16.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.288 g/mol  logS: -2.00259  SlogP: 1.5253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819519  Sterimol/B1: 2.45933  Sterimol/B2: 2.80443  Sterimol/B3: 2.97397
  Sterimol/B4: 5.27186  Sterimol/L: 9.95497 
 
 Surface and Volume Properties
  Accessible surface: 316.019  Positive charged surface: 159.473  Negative charged surface: 156.546  Volume: 138.875
  Hydrophobic surface: 87.0202  Hydrophilic surface: 228.9988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01986943
IFLAB-ZINC01802839