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NCID-ZINC04775654

 MMsINC code: MMs02404182
Type: Tautomer
Formula: C10H16NS+
SMILES:   SCC[NH2+]CCc1ccccc1
InChI:   InChI=1/C10H15NS/c12-9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -2.15092  SlogP: 0.72227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0572883  Sterimol/B1: 2.88879  Sterimol/B2: 3.64667  Sterimol/B3: 3.64692
  Sterimol/B4: 3.65608  Sterimol/L: 15.0396 
 
 Surface and Volume Properties
  Accessible surface: 432.974  Positive charged surface: 283.346  Negative charged surface: 149.628  Volume: 200.125
  Hydrophobic surface: 340.669  Hydrophilic surface: 92.305
 
 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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Parent related molecule:


MMs02404181
NCID-ZINC04775654