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NCID-ZINC01568272

 MMsINC code: MMs02229192
Type: Neutral
Formula: C12H26S2
SMILES:   S(CCCCCCCCCCSC)C
InChI:   InChI=1/C12H26S2/c1-13-11-9-7-5-3-4-6-8-10-12-14-2/h3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.472 g/mol  logS: -4.44226  SlogP: 4.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174073  Sterimol/B1: 2.37533  Sterimol/B2: 2.37552  Sterimol/B3: 3.07352
  Sterimol/B4: 3.31331  Sterimol/L: 21.7712 
 
 Surface and Volume Properties
  Accessible surface: 551.568  Positive charged surface: 395.138  Negative charged surface: 156.43  Volume: 267.375
  Hydrophobic surface: 474.335  Hydrophilic surface: 77.233
 
 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.