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ACROSORGANICS-ZINC05019965

 MMsINC code: MMs00018650
Type: Neutral
Formula: C8H18S2
SMILES:   S(SC(CC)C)C(CC)C
InChI:   InChI=1/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.364 g/mol  logS: -3.3986  SlogP: 3.9648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119976  Sterimol/B1: 2.84767  Sterimol/B2: 3.79083  Sterimol/B3: 3.87094
  Sterimol/B4: 4.19644  Sterimol/L: 11.9304 
 
 Surface and Volume Properties
  Accessible surface: 393.025  Positive charged surface: 256.46  Negative charged surface: 136.565  Volume: 191.625
  Hydrophobic surface: 267.78  Hydrophilic surface: 125.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.