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ACDBLOCKS-ZINC03734796

 MMsINC code: MMs00001641
Type: Neutral
Formula: C10H16NS+
SMILES:   s1c(ccc1C)C1[NH2+]CCCC1
InChI:   InChI=1/C10H15NS/c1-8-5-6-10(12-8)9-4-2-3-7-11-9/h5-6,9,11H,2-4,7H2,1H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.45089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -1.9752  SlogP: 1.94042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123926  Sterimol/B1: 2.63232  Sterimol/B2: 2.6929  Sterimol/B3: 3.82522
  Sterimol/B4: 4.50457  Sterimol/L: 12.7331 
 
 Surface and Volume Properties
  Accessible surface: 394.555  Positive charged surface: 284.782  Negative charged surface: 109.773  Volume: 192.875
  Hydrophobic surface: 360.572  Hydrophilic surface: 33.983
 
 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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Ions/Tautomers related molecules


MMs00001642
ACDBLOCKS-ZINC03734796