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NCID-ZINC01566874

 MMsINC code: MMs02228036
Type: Neutral
Formula: C10H18O2S
SMILES:   S(C1CCCC1O)C1CCCC1O
InChI:   InChI=1/C10H18O2S/c11-7-3-1-5-9(7)13-10-6-2-4-8(10)12/h7-12H,1-6H2/t7-,8-,9+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.318 g/mol  logS: -1.68564  SlogP: 1.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13194  Sterimol/B1: 2.37004  Sterimol/B2: 2.72367  Sterimol/B3: 4.08962
  Sterimol/B4: 4.93769  Sterimol/L: 12.3195 
 
 Surface and Volume Properties
  Accessible surface: 410.088  Positive charged surface: 324.227  Negative charged surface: 85.861  Volume: 200.125
  Hydrophobic surface: 309.277  Hydrophilic surface: 100.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.