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PUBCHEM-ZINC06381969

 MMsINC code: MMs03696527
Type: Neutral
Formula: C14H32N2S2
SMILES:   S(SCCCN(CC)CC)CCCN(CC)CC
InChI:   InChI=1/C14H32N2S2/c1-5-15(6-2)11-9-13-17-18-14-10-12-16(7-3)8-4/h5-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.556 g/mol  logS: -3.19438  SlogP: 3.8316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386525  Sterimol/B1: 2.8272  Sterimol/B2: 3.65753  Sterimol/B3: 4.4377
  Sterimol/B4: 5.61367  Sterimol/L: 18.1432 
 
 Surface and Volume Properties
  Accessible surface: 626.334  Positive charged surface: 461.287  Negative charged surface: 165.047  Volume: 323.5
  Hydrophobic surface: 466.725  Hydrophilic surface: 159.609
 
 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


MMs03696528
PUBCHEM-ZINC06381969