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ENAMINE-ZINC02389832

 MMsINC code: MMs01250620
Type: Neutral
Formula: C12H26S2
SMILES:   SCCCCCCCCCCCCS
InChI:   InChI=1/C12H26S2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.07519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.472 g/mol  logS: -5.46586  SlogP: 4.747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0193162  Sterimol/B1: 2.375  Sterimol/B2: 2.37589  Sterimol/B3: 2.46773
  Sterimol/B4: 3.37047  Sterimol/L: 21.332 
 
 Surface and Volume Properties
  Accessible surface: 553.648  Positive charged surface: 406.906  Negative charged surface: 146.742  Volume: 265.125
  Hydrophobic surface: 443.548  Hydrophilic surface: 110.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.