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PUBCHEM-ZINC05113095

 MMsINC code: MMs03201467
Type: Neutral
Formula: C13H26N2S
SMILES:   S(CCCCCCCCCCCCN)C#N
InChI:   InChI=1/C13H26N2S/c14-11-9-7-5-3-1-2-4-6-8-10-12-16-13-15/h1-12,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.08061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.431 g/mol  logS: -4.60551  SlogP: 4.06038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169553  Sterimol/B1: 2.44965  Sterimol/B2: 2.51664  Sterimol/B3: 2.72208
  Sterimol/B4: 3.42943  Sterimol/L: 22.634 
 
 Surface and Volume Properties
  Accessible surface: 576.396  Positive charged surface: 435.662  Negative charged surface: 140.734  Volume: 277.375
  Hydrophobic surface: 384.681  Hydrophilic surface: 191.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03201468
PUBCHEM-ZINC05113095