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PUBCHEM-ZINC05138414

 MMsINC code: MMs03210409
Type: Neutral
Formula: C5H13NS
SMILES:   SCC(N)CCC
InChI:   InChI=1/C5H13NS/c1-2-3-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.90585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.232 g/mol  logS: -1.31456  SlogP: 1.0436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110227  Sterimol/B1: 2.63521  Sterimol/B2: 2.87675  Sterimol/B3: 3.07138
  Sterimol/B4: 3.85595  Sterimol/L: 11.0963 
 
 Surface and Volume Properties
  Accessible surface: 320.987  Positive charged surface: 231.528  Negative charged surface: 89.4585  Volume: 131.625
  Hydrophobic surface: 202.479  Hydrophilic surface: 118.508
 
 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


MMs03210410
PUBCHEM-ZINC05138414