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PUBCHEM-ZINC05138422

 MMsINC code: MMs03210422
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.017 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: 0.112273  Sterimol/B1: 2.60824  Sterimol/B2: 2.68701  Sterimol/B3: 3.08255
  Sterimol/B4: 3.98643  Sterimol/L: 11.1412 
 
 Surface and Volume Properties
  Accessible surface: 318.873  Positive charged surface: 225.699  Negative charged surface: 93.1744  Volume: 131.25
  Hydrophobic surface: 197.453  Hydrophilic surface: 121.42
 
 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


MMs03210423
PUBCHEM-ZINC05138422