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PUBCHEM-ZINC06882619

 MMsINC code: MMs03886538
Type: Ionized
Formula: C12H20NS+
SMILES:   s1cccc1C([NH2+]C(C)(C)C)CC=C
InChI:   InChI=1/C12H19NS/c1-5-7-10(13-12(2,3)4)11-8-6-9-14-11/h5-6,8-10,13H,1,7H2,2-4H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -2.58089  SlogP: 2.8227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249602  Sterimol/B1: 2.45873  Sterimol/B2: 3.88977  Sterimol/B3: 4.70704
  Sterimol/B4: 6.43449  Sterimol/L: 10.8281 
 
 Surface and Volume Properties
  Accessible surface: 441.913  Positive charged surface: 272.399  Negative charged surface: 169.514  Volume: 234.25
  Hydrophobic surface: 353.108  Hydrophilic surface: 88.805
 
 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:


MMs03886537
PUBCHEM-ZINC06882619