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PUBCHEM-ZINC05297701

 MMsINC code: MMs03235136
Type: Neutral
Formula: C10H20S2
SMILES:   S1CCSCC1CCCCCC
InChI:   InChI=1/C10H20S2/c1-2-3-4-5-6-10-9-11-7-8-12-10/h10H,2-9H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.402 g/mol  logS: -4.313  SlogP: 3.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427203  Sterimol/B1: 2.92483  Sterimol/B2: 2.93818  Sterimol/B3: 3.28942
  Sterimol/B4: 4.63615  Sterimol/L: 15.2919 
 
 Surface and Volume Properties
  Accessible surface: 443.711  Positive charged surface: 332.014  Negative charged surface: 111.697  Volume: 217.625
  Hydrophobic surface: 350.516  Hydrophilic surface: 93.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.