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ACROSORGANICS-ZINC01544807

 MMsINC code: MMs00009116
Type: Neutral
Formula: C8H14O2S2
SMILES:   S1SCCC1CCCCC(O)=O
InChI:   InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.33 g/mol  logS: -2.5199  SlogP: 2.7851  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.04831  Sterimol/B1: 2.54168  Sterimol/B2: 2.58686  Sterimol/B3: 3.33924
  Sterimol/B4: 4.5746  Sterimol/L: 14.29 
 
 Surface and Volume Properties
  Accessible surface: 411.533  Positive charged surface: 254.019  Negative charged surface: 157.514  Volume: 190
  Hydrophobic surface: 224.145  Hydrophilic surface: 187.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00009117
ACROSORGANICS-ZINC01544807