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PUBCHEM-ZINC06381961

 MMsINC code: MMs03696520
Type: Neutral
Formula: C14H32N2S
SMILES:   S(CCCN(CC)CC)CCCN(CC)CC
InChI:   InChI=1/C14H32N2S/c1-5-15(6-2)11-9-13-17-14-10-12-16(7-3)8-4/h5-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.49 g/mol  logS: -2.09058  SlogP: 3.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563616  Sterimol/B1: 2.16585  Sterimol/B2: 2.94387  Sterimol/B3: 4.89236
  Sterimol/B4: 5.22142  Sterimol/L: 17.7625 
 
 Surface and Volume Properties
  Accessible surface: 607.431  Positive charged surface: 477.35  Negative charged surface: 130.081  Volume: 304.75
  Hydrophobic surface: 483.202  Hydrophilic surface: 124.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03696521
PUBCHEM-ZINC06381961