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NCID-ZINC01640860

 MMsINC code: MMs02282906
Type: Neutral
Formula: C10H22S2
SMILES:   S(SCCC(C)C)CCC(C)C
InChI:   InChI=1/C10H22S2/c1-9(2)5-7-11-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.418 g/mol  logS: -4.80506  SlogP: 4.46  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0529881  Sterimol/B1: 2.46257  Sterimol/B2: 2.89729  Sterimol/B3: 3.70438
  Sterimol/B4: 4.85392  Sterimol/L: 14.3743 
 
 Surface and Volume Properties
  Accessible surface: 463.055  Positive charged surface: 309.443  Negative charged surface: 153.611  Volume: 229.75
  Hydrophobic surface: 315.634  Hydrophilic surface: 147.421
 
 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.