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PUBCHEM-ZINC05512697

 MMsINC code: MMs03292816
Type: Neutral
Formula: C11H23NS2
SMILES:   SC(=S)N(CCCCC)CCCCC
InChI:   InChI=1/C11H23NS2/c1-3-5-7-9-12(11(13)14)10-8-6-4-2/h3-10H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.444 g/mol  logS: -5.29228  SlogP: 3.8835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543348  Sterimol/B1: 2.62678  Sterimol/B2: 3.01937  Sterimol/B3: 3.06204
  Sterimol/B4: 7.25532  Sterimol/L: 15.8256 
 
 Surface and Volume Properties
  Accessible surface: 503.003  Positive charged surface: 319.628  Negative charged surface: 183.374  Volume: 251.25
  Hydrophobic surface: 340.265  Hydrophilic surface: 162.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.