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PUBCHEM-ZINC05887812

 MMsINC code: MMs03429969
Type: Neutral
Formula: C5H13NS
SMILES:   SC(CC)(CN)C
InChI:   InChI=1/C5H13NS/c1-3-5(2,7)4-6/h7H,3-4,6H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.232 g/mol  logS: -1.12655  SlogP: 1.0436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.25182  Sterimol/B1: 3.13123  Sterimol/B2: 3.38106  Sterimol/B3: 3.40616
  Sterimol/B4: 4.05748  Sterimol/L: 9.45455 
 
 Surface and Volume Properties
  Accessible surface: 299.665  Positive charged surface: 208.419  Negative charged surface: 91.2465  Volume: 130
  Hydrophobic surface: 169.169  Hydrophilic surface: 130.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03429970
PUBCHEM-ZINC05887812