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NCID-ZINC01584361

 MMsINC code: MMs02241051
Type: Neutral
Formula: C12H28N2S
SMILES:   S(CCN(CC)CC)CCN(CC)CC
InChI:   InChI=1/C12H28N2S/c1-5-13(6-2)9-11-15-12-10-14(7-3)8-4/h5-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.436 g/mol  logS: -1.68704  SlogP: 2.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887698  Sterimol/B1: 2.26884  Sterimol/B2: 2.6309  Sterimol/B3: 5.08313
  Sterimol/B4: 5.20976  Sterimol/L: 15.1214 
 
 Surface and Volume Properties
  Accessible surface: 544.563  Positive charged surface: 419.596  Negative charged surface: 124.967  Volume: 271.5
  Hydrophobic surface: 419.596  Hydrophilic surface: 124.967
 
 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


MMs02241052
NCID-ZINC01584361