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PUBCHEM-ZINC05138422

 MMsINC code: MMs03210423
Type: Ionized
Formula: C5H14NS+
SMILES:   SCC([NH3+])CCC
InChI:   InChI=1/C5H13NS/c1-2-3-5(6)4-7/h5,7H,2-4,6H2,1H3/p+1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.36498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.24 g/mol  logS: -1.29017  SlogP: 0.3268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103539  Sterimol/B1: 2.624  Sterimol/B2: 2.86071  Sterimol/B3: 3.02465
  Sterimol/B4: 3.84458  Sterimol/L: 11.1541 
 
 Surface and Volume Properties
  Accessible surface: 327.075  Positive charged surface: 247.704  Negative charged surface: 79.3708  Volume: 135.125
  Hydrophobic surface: 202.263  Hydrophilic surface: 124.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03210422
PUBCHEM-ZINC05138422