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PUBCHEM-ZINC05138508

 MMsINC code: MMs03210514
Type: Ionized
Formula: C4H12NS+
SMILES:   SCC([NH3+])CC
InChI:   InChI=1/C4H11NS/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/p+1/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.51034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.213 g/mol  logS: -0.77495  SlogP: -0.0633  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14239  Sterimol/B1: 2.73202  Sterimol/B2: 3.01095  Sterimol/B3: 3.08586
  Sterimol/B4: 3.56772  Sterimol/L: 9.84872 
 
 Surface and Volume Properties
  Accessible surface: 294.607  Positive charged surface: 218.029  Negative charged surface: 76.5776  Volume: 117.375
  Hydrophobic surface: 170.068  Hydrophilic surface: 124.539
 
 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:


MMs03210513
PUBCHEM-ZINC05138508