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NCID-ZINC01615603

 MMsINC code: MMs02265204
Type: Neutral
Formula: C7H16S2
SMILES:   S(CCCCCSC)C
InChI:   InChI=1/C7H16S2/c1-8-6-4-3-5-7-9-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.337 g/mol  logS: -2.17961  SlogP: 2.8827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340942  Sterimol/B1: 2.11126  Sterimol/B2: 2.37516  Sterimol/B3: 2.37557
  Sterimol/B4: 3.39228  Sterimol/L: 15.5468 
 
 Surface and Volume Properties
  Accessible surface: 405.015  Positive charged surface: 265.746  Negative charged surface: 139.269  Volume: 180.25
  Hydrophobic surface: 327.062  Hydrophilic surface: 77.953
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.