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PUBCHEM-ZINC05524202

 MMsINC code: MMs03297052
Type: Neutral
Formula: C10H20OS
SMILES:   S1(=O)CC(CC1)CCCCCC
InChI:   InChI=1/C10H20OS/c1-2-3-4-5-6-10-7-8-12(11)9-10/h10H,2-9H2,1H3/t10-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.335 g/mol  logS: -3.18144  SlogP: 2.7254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493771  Sterimol/B1: 2.70094  Sterimol/B2: 3.10785  Sterimol/B3: 3.76066
  Sterimol/B4: 3.81412  Sterimol/L: 14.6876 
 
 Surface and Volume Properties
  Accessible surface: 431.133  Positive charged surface: 344.365  Negative charged surface: 86.7683  Volume: 204.125
  Hydrophobic surface: 371.018  Hydrophilic surface: 60.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.