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PUBCHEM-ZINC05138809

 MMsINC code: MMs03210814
Type: Ionized
Formula: C3H10NS+
SMILES:   SCC([NH3+])C
InChI:   InChI=1/C3H9NS/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.72521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 92.186 g/mol  logS: -0.57318  SlogP: -0.4534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194392  Sterimol/B1: 2.50656  Sterimol/B2: 2.61592  Sterimol/B3: 3.03491
  Sterimol/B4: 4.16674  Sterimol/L: 8.6223 
 
 Surface and Volume Properties
  Accessible surface: 263.221  Positive charged surface: 195.036  Negative charged surface: 68.1856  Volume: 99.625
  Hydrophobic surface: 136.359  Hydrophilic surface: 126.862
 
 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:


MMs03210813
PUBCHEM-ZINC05138809