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NCID-ZINC05641552

 MMsINC code: MMs02482371
Type: Neutral
Formula: C7H19NS+2
SMILES:   [S+](CC[N+](C)(C)C)(C)C
InChI:   InChI=1/C7H19NS/c1-8(2,3)6-7-9(4)5/h6-7H2,1-5H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.302 g/mol  logS: -0.21955  SlogP: 0.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155173  Sterimol/B1: 2.22708  Sterimol/B2: 2.89803  Sterimol/B3: 3.7116
  Sterimol/B4: 5.19483  Sterimol/L: 11.1598 
 
 Surface and Volume Properties
  Accessible surface: 368.015  Positive charged surface: 322.429  Negative charged surface: 45.5858  Volume: 173.375
  Hydrophobic surface: 249.312  Hydrophilic surface: 118.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: no related molecules available.