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PUBCHEM-ZINC06854819

MMsINC code: MMs03874481

Type: Ionized
Formula: C3H6NS+
SMILES:   SC#CC[NH3+]
InChI:   InChI=1/C3H5NS/c4-2-1-3-5/h5H,2,4H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-8.54522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.154 g/mol  logS: -1.23017  SlogP: -0.880992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637792  Sterimol/B1: 2.07187  Sterimol/B2: 2.37826  Sterimol/B3: 2.37931
  Sterimol/B4: 3.69319  Sterimol/L: 9.45866 
 
 Surface and Volume Properties
  Accessible surface: 265.609  Positive charged surface: 181.146  Negative charged surface: 84.4624  Volume: 88
  Hydrophobic surface: 95.3433  Hydrophilic surface: 170.2657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs03874480
PUBCHEM-ZINC06854819