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NCID-ZINC01700291

 MMsINC code: MMs02330039
Type: Ionized
Formula: C5H14NOS+
SMILES:   S(CC(O)C)CC[NH3+]
InChI:   InChI=1/C5H13NOS/c1-5(7)4-8-3-2-6/h5,7H,2-4,6H2,1H3/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.239 g/mol  logS: -0.37406  SlogP: -0.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525486  Sterimol/B1: 2.355  Sterimol/B2: 2.5379  Sterimol/B3: 2.78704
  Sterimol/B4: 3.96537  Sterimol/L: 12.3759 
 
 Surface and Volume Properties
  Accessible surface: 352.668  Positive charged surface: 280.932  Negative charged surface: 71.7357  Volume: 143.5
  Hydrophobic surface: 180.745  Hydrophilic surface: 171.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02330038
NCID-ZINC01700291