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ASINEX-ZINC00027925

 MMsINC code: MMs00059478
Type: Neutral
Formula: C13H15N2S+
SMILES:   S1CCn2cc([nH+]c12)-c1ccc(cc1)CC
InChI:   InChI=1/C13H14N2S/c1-2-10-3-5-11(6-4-10)12-9-15-7-8-16-13(15)14-12/h3-6,9H,2,7-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -5.01502  SlogP: 2.90367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034042  Sterimol/B1: 2.24752  Sterimol/B2: 3.20338  Sterimol/B3: 3.66052
  Sterimol/B4: 4.20269  Sterimol/L: 15.8328 
 
 Surface and Volume Properties
  Accessible surface: 463.85  Positive charged surface: 326.081  Negative charged surface: 137.769  Volume: 231.75
  Hydrophobic surface: 328.982  Hydrophilic surface: 134.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00059479
ASINEX-ZINC00027925