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ACROSORGANICS-ZINC00124371

 MMsINC code: MMs00004318
Type: Neutral
Formula: C8H8NS+
SMILES:   s1c2c([n+](c1)C)cccc2
InChI:   InChI=1/C8H8NS/c1-9-6-10-8-5-3-2-4-7(8)9/h2-6H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -1.93961  SlogP: 2.085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018851  Sterimol/B1: 2.19157  Sterimol/B2: 2.51335  Sterimol/B3: 2.83567
  Sterimol/B4: 5.57626  Sterimol/L: 10.0354 
 
 Surface and Volume Properties
  Accessible surface: 323.228  Positive charged surface: 205.281  Negative charged surface: 117.947  Volume: 147
  Hydrophobic surface: 272.075  Hydrophilic surface: 51.153
 
 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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Ions/Tautomers related molecules: no related molecules available.