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PUBCHEM-ZINC03705656

 MMsINC code: MMs03051434
Type: Ionized
Formula: C10H16NS+
SMILES:   S(CC)c1ccc(cc1)C([NH3+])C
InChI:   InChI=1/C10H15NS/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-8H,3,11H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -2.70123  SlogP: 2.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809705  Sterimol/B1: 3.02292  Sterimol/B2: 3.17669  Sterimol/B3: 3.68221
  Sterimol/B4: 4.42889  Sterimol/L: 13.5197 
 
 Surface and Volume Properties
  Accessible surface: 416.527  Positive charged surface: 287.528  Negative charged surface: 128.999  Volume: 197.875
  Hydrophobic surface: 279.461  Hydrophilic surface: 137.066
 
 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:


MMs03051433
PUBCHEM-ZINC03705656