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PUBCHEM-ZINC05191618

 MMsINC code: MMs03222362
Type: Ionized
Formula: C4H10NS+
SMILES:   SC1CCC1[NH3+]
InChI:   InChI=1/C4H9NS/c5-3-1-2-4(3)6/h3-4,6H,1-2,5H2/p+1/t3-,4+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.197 g/mol  logS: -0.79835  SlogP: -0.3109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.364413  Sterimol/B1: 2.27011  Sterimol/B2: 3.08647  Sterimol/B3: 3.12373
  Sterimol/B4: 5.51737  Sterimol/L: 7.71877 
 
 Surface and Volume Properties
  Accessible surface: 275.919  Positive charged surface: 90.6465  Negative charged surface: 46.6579  Volume: 107.5
  Hydrophobic surface: 162.931  Hydrophilic surface: 112.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03222361
PUBCHEM-ZINC05191618