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PUBCHEM-ZINC03200716

 MMsINC code: MMs03007516
Type: Neutral
Formula: C13H30N2S
SMILES:   S(CCCN(CC)CC)CCN(CC)CC
InChI:   InChI=1/C13H30N2S/c1-5-14(6-2)10-9-12-16-13-11-15(7-3)8-4/h5-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.463 g/mol  logS: -1.88881  SlogP: 2.7933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296537  Sterimol/B1: 2.37734  Sterimol/B2: 2.6486  Sterimol/B3: 3.5098
  Sterimol/B4: 6.60005  Sterimol/L: 16.5502 
 
 Surface and Volume Properties
  Accessible surface: 572.11  Positive charged surface: 447.485  Negative charged surface: 124.625  Volume: 287.75
  Hydrophobic surface: 450.894  Hydrophilic surface: 121.216
 
 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


MMs03007517
PUBCHEM-ZINC03200716